OrgChem - interesting papers: maja 2010

poniedziałek, 31 maja 2010

Interplay of Structure and Dynamics in Macromolecular and Supramolecular Sys...

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Interplay of Structure and Dynamics in Macromolecular and Supramolecular Systems

przez Macromolecules: Latest Articles (ACS Publications) autor: Hans Wolfgang Spiess dnia 10-05-19

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niedziela, 30 maja 2010

Electronic Structure and Proton Transfer in Ground-State Hexafluoroacetylacetone

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Electronic Structure and Proton Transfer in Ground-State Hexafluoroacetylacetone

The Journal of Physical Chemistry A, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).

A Solid-State Dehydration Process in an Organic Material Associated with Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray Diffraction

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A Solid-State Dehydration Process in an Organic Material Associated with Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray Diffraction

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sobota, 29 maja 2010

Intense One- and Two-Photon Excited Fluorescent Bis(BF2) Core Complex Contai...

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Intense One- and Two-Photon Excited Fluorescent Bis(BF2) Core Complex Containing a 1,8-Naphthyridine Derivative

przez Organic Letters: Latest Articles (ACS Publications) autor: Huifang-Jie Li et al dnia 10-05-28

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czwartek, 27 maja 2010

Development of Unique Chemical Phenomena within Nanometer-Sized, Self-Assembled Coordination Hosts

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Development of Unique Chemical Phenomena within Nanometer-Sized, Self-Assembled Coordination Hosts

This account recounts the development of our self-assembled coordination hosts as molecular tools and describes their application toward creating unusual chemical properties, reactions, interactions, and phenomena in the nanometer-sized cavities.

Single Sensor for Multiple Analytes: Chromogenic Detection of I- and Fluores...

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Single Sensor for Multiple Analytes: Chromogenic Detection of I- and Fluorescent Detection of Fe3+

przez ScienceDirect Publication: Tetrahedron Letters dnia 10-05-27

Publication year: 2010
Source: Tetrahedron Letters, In Press, Accepted Manuscript, Available online 27 May 2010
Hee Jung, Jung , Narinder, Singh , Doo Youn, Lee , Doo Ok, Jang
A novel receptor, designed with a combination of oxygen and nitrogen binding sites for metal ions and hydrogen bond donor sites for anion binding, was synthesized. The receptor has been explored for the selective detection of I- against a range of physiologically relevant anions and cations through changes in its UV–Vis spectra. On the other hand, receptor-binding selectivity for Fe3+ over a wide linear concentration range was observed through changes in the emission spectra. This is the first report of a sensor capable of detecting both I- and Fe3+ using two different detection modes.

Graphical abstract

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środa, 26 maja 2010

Synthesis, Structure, and Properties of a Dinaphthoazaborine

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Synthesis, Structure, and Properties of a Dinaphthoazaborine

Optical Resolution of Chiral Buckybowls by Chiral HPLC

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Optical Resolution of Chiral Buckybowls by Chiral HPLC

Axially Chiral Anilido–Aldimine Aluminum Complexes with a Pseudobinaphthyl Skeleton

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Axially Chiral Anilido–Aldimine Aluminum Complexes with a Pseudobinaphthyl Skeleton

wtorek, 25 maja 2010

Unexpected Ni(ii) and Cu(ii) polynuclear assemblies-a balance between ligand...

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Unexpected Ni(ii) and Cu(ii) polynuclear assemblies-a balance between ligand and metal ion coordination preferences

przez RSC - Chem. Commun. latest articles autor: Laurence K. Thompson dnia 10-05-24

Kontantin V. Shuvaev, Santokh S. Tandon, Louise N. Dawe, Laurence K. Thompson
(Communication from Chem. Commun.)
Kontantin V. Shuvaev, Chem. Commun., 2010, DOI: 10.1039/c0cc00150c
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From crystal to crystal: a new polymorph of (4-carboxylatopyridine)silver(i)...

NIce isn't it?

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From crystal to crystal: a new polymorph of (4-carboxylatopyridine)silver(i) by topotactic dehydration of its monohydrate

przez RSC - New J. Chem. latest articles autor: Ulli Englert dnia 10-05-24

Irmgard Kalf, Patrick Mathieu, Ulli Englert
(Paper from New J. Chem.)
Irmgard Kalf, New J. Chem., 2010, DOI: 10.1039/c0nj00144a
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An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon π Bases, Oxygen Base...

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An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon π Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale

przez The Journal of Organic Chemistry: Latest Articles (ACS Publications) autor: Christian Laurence et al dnia 10-05-21

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poniedziałek, 24 maja 2010

Novel Halogen-Bonded Complexes H3NBH3···XY (XY = ClF, ClCl, BrF, BrCl, and BrBr): Partially Covalent Character

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Novel Halogen-Bonded Complexes H3NBH3···XY (XY = ClF, ClCl, BrF, BrCl, and BrBr): Partially Covalent Character

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Efficient Two-Photon Absorbing Acceptor-π-Acceptor Polymethine Dyes

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Efficient Two-Photon Absorbing Acceptor-π-Acceptor Polymethine Dyes

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The Chameleonic Nature of Electron Transport through π-Stacked Systems

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The Chameleonic Nature of Electron Transport through π-Stacked Systems

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niedziela, 23 maja 2010

Computed NMR chemical shifts with multiple standards

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Computed NMR chemical shifts with multiple standards

In order to obtain computed NMR chemical shifts, one computes the isotropic magnetic shielding tensor and subtracts this value from that computed for a reference (or standard) compound. Typically, one uses TMS as the standard. Sarotti and Pellegrinet have questioned whether this is a reasonable approach.¹ Since computational methods vary in quality with methodology, basis set, geometry – one might wonder if the use of a single standard for all computed chemical shifts is the best approach.

They computed the ¹³C chemical shielding tensor for 50 organic compounds possessing a wide variety of functional groups and rings – a few examples are given below. They also computed the ¹³C chemical shielding tensor for 11 different simple organic compounds that might be used as NMR references (like TMS, benzene, methanol, and chloroform).

By comparing the computed chemical shifts obtained using the different references and then matching them with experiment, they propose a multi-reference method. For sp³ carbon atoms they propose using methanol as the reference, and for sp² and sp carbons using benzene as the reference. With chemical shifts computed at mPW1PW91/6-311+G(2d,p)//B3LYP/6-31G(d) using the multi-reference model , the average mean difference from experiment is 2.1 ppm, less than half that found when TMS alone is used. The average RMS deviation of 4.6ppm is about half that when TMS is used as the sole standard.

Though the authors mention the solvent effect on chemical shifts, it is surprising that they did not include solvent in their calculations, especially since they are comparing to experimental chemical shifts in deuterochloroform. Nonetheless, I think this is a nice idea and further exploration of this concept (multi-reference fitting) is worth further pursuits.

References

(1) Sarotti, A. M.; Pellegrinet, S. C., "A Multi-standard Approach for GIAO ¹³C NMR Calculations," J. Org. Chem., 2009, 74, 7254-7260, DOI: 10.1021/jo901234h

Chemical fixation of CO2: efficient synthesis of quinazoline-2,4(1H, 3H)-dio...

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Chemical fixation of CO2: efficient synthesis of quinazoline-2,4(1H, 3H)-diones catalyzed by guanidines under solvent-free conditions

przez ScienceDirect Publication: Tetrahedron dnia 10-05-11

Publication year: 2010
Source: Tetrahedron, Volume 66, Issue 23, 5 June 2010, Pages 4063-4067
Jian, Gao , Liang-Nian, He , Cheng-Xia, Miao , Sébastien, Chanfreau
Guanidines were proved to be efficient catalysts for the chemical fixation of carbon dioxide with 2-aminobenzonitriles under solvent-free conditions. Notably, the catalysts with low loading worked well for a variety of 2-aminobenzonitriles. As a result, quinazoline-2,4(1H, 3H)-diones by employing present protocol were obtained in good yields under mild conditions. This process represents an alternative approach for the greener chemical fixation of CO2 to afford valuable compounds.

Graphical abstract

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sobota, 22 maja 2010

Vibration-rotation-tunneling states of the benzene dimer: an ab initio study

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Vibration-rotation-tunneling states of the benzene dimer: an ab initio study

Ad van der Avoird, Rafal Podeszwa, Krzysztof Szalewicz, Claude Leforestier, Rob van Harrevelt, P. R. Bunker, Melanie Schnell, Gert von Helden, Gerard Meijer

(Paper from Phys. Chem. Chem. Phys.)

Ad van der Avoird, Phys. Chem. Chem. Phys., 2010, DOI: 10.1039/c002653k

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czwartek, 20 maja 2010

Excitation transfer mechanism along the visible to the Near-IR in rhodamine J-heteroaggregates

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Excitation transfer mechanism along the visible to the Near-IR in rhodamine J-heteroaggregates

Juan R. Sanchez-Valencia, Johann Toudert, Lola Gonzalez-Garcia, Agustin R. Gonzalez-Elipe, Angel Barranco

(Communication from Chem. Commun.)

Juan R. Sanchez-Valencia, Chem. Commun., 2010, DOI: 10.1039/c0cc00087f

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Coordination polymer particles as potential drug delivery systems

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Coordination polymer particles as potential drug delivery systems

Inhar Imaz, Marta Rubio-Martinez, Lorena Garcia-Fernandez, Francisca Garcia, Daniel Ruiz-Molina, Jordi Hernando, Victor Puntes, Daniel Maspoch

(Communication from Chem. Commun.)

Inhar Imaz, Chem. Commun., 2010, DOI: 10.1039/c003084h

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Radical Reactivity of Aza[60]fullerene: Preparation of Monoadducts and Limitations

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Radical Reactivity of Aza[60]fullerene: Preparation of Monoadducts and Limitations

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Pairwise Selective Formation of Aromatic Stacks in a Coordination Cage

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Pairwise Selective Formation of Aromatic Stacks in a Coordination Cage

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środa, 19 maja 2010

Nanopatterning the surface with ordered supramolecular architectures of N9-alkylated guanines: STM reveals

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Nanopatterning the surface with ordered supramolecular architectures of N9-alkylated guanines: STM reveals

Artur Ciesielski, Rosaria Perone, Silvia Pieraccini, Gian Piero Spada, Paolo Samori

(Communication from Chem. Commun.)

Artur Ciesielski, Chem. Commun., 2010, DOI: 10.1039/c0cc00443j

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wtorek, 18 maja 2010

A Novel 3D Porous Cu(II)-Based Metal−Organic Framework Built from H4hbpdc Ligand: Synthesis, Structure, and Magnetic Characterization (H4hbpdc = 3,3′-Dihydroxy-2,2′-bipyridine-6,6′-dicarboxylic)

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A Novel 3D Porous Cu(II)-Based Metal−Organic Framework Built from H4hbpdc Ligand: Synthesis, Structure, and Magnetic Characterization (H4hbpdc = 3,3′-Dihydroxy-2,2′-bipyridine-6,6′-dicarboxylic)

Crystal Growth & Design, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).

Variation in Quadrupole Couplings of α Deuterons in Ubiquitin Suggests the Presence of Cα−Hα···O═C Hydrogen Bonds

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Variation in Quadrupole Couplings of α Deuterons in Ubiquitin Suggests the Presence of Cα−Hα···O═C Hydrogen Bonds

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Redox Potential and C−H Bond Cleaving Properties of a Nonheme FeIV═O Complex in Aqueous Solution

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Redox Potential and C−H Bond Cleaving Properties of a Nonheme FeIV═O Complex in Aqueous Solution

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niedziela, 16 maja 2010

Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds

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Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds

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sobota, 15 maja 2010

Reaction of Dichloromethane with Pyridine Derivatives under Ambient Conditions

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Reaction of Dichloromethane with Pyridine Derivatives under Ambient Conditions

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piątek, 14 maja 2010

Triptycene-derived oxacalixarene with expanded cavity: synthesis, structure ...

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Triptycene-derived oxacalixarene with expanded cavity: synthesis, structure and its complexation with fullerenes C60 and C70

przez RSC - Chem. Commun. latest articles autor: Chuan-Feng Chen dnia 10-05-11

Shu-Zhen Hu, Chuan-Feng Chen
(Communication from Chem. Commun.)
Shu-Zhen Hu, Chem. Commun., 2010, DOI: 10.1039/c002944k
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Photophysical properties of N-confused hexaphyrins: effects of confusion of ...

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Photophysical properties of N-confused hexaphyrins: effects of confusion of pyrrole rings and molecular shape on electronic structures

przez RSC - Chem. Commun. latest articles autor: Dongho Kim dnia 10-05-13

Jong Min Lim, Jae Seok Lee, Hyun Woo Chung, Hee Won Bahng, Keisuke Yamaguchi, Motoki Toganoh, Hiroyuki Furuta, Dongho Kim
(Communication from Chem. Commun.)
Jong Min Lim, Chem. Commun., 2010, DOI: 10.1039/c0cc00001a
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Possible Application of the Organic Barbiturates as NLO Materials

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Possible Application of the Organic Barbiturates as NLO Materials

przez Crystal Growth & Design: Latest Articles (ACS Publications) autor: B. B. Ivanova et al dnia 10-05-12

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poniedziałek, 10 maja 2010

Fluorescent chemosensors for Zn2+

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Fluorescent chemosensors for Zn2+

Zhaochao Xu, Juyoung Yoon, David R. Spring

(Tutorial Review from Chem. Soc. Rev.)

Zhaochao Xu, Chem. Soc. Rev., 2010, DOI: 10.1039/b916287a

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Manganese displacement from Zinpyr-1 allows zinc detection by fluorescence microscopy and magnetic resonance imaging

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Manganese displacement from Zinpyr-1 allows zinc detection by fluorescence microscopy and magnetic resonance imaging

Youngmin You, Elisa Tomat, Kevin Hwang, Tatjana Atanasijevic, Wonwoo Nam, Alan P. Jasanoff, Stephen J. Lippard

(Communication from Chem. Commun.)

Youngmin You, Chem. Commun., 2010, DOI: 10.1039/c0cc00179a

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