A density functional study of crystalline acetic acid and its proton transfer polymorphic forms

Carme Rovira; Juan J. Novoa

doi:10.1063/1.1319699

A density functional study of crystalline acetic acid and its proton transfer polymorphic forms

The Journal of Chemical Physics ◽

10.1063/1.1319699 ◽

2000 ◽

Vol 113 (20) ◽

pp. 9208-9216 ◽

Cited By ~ 20

Author(s):

Carme Rovira ◽

Juan J. Novoa

Keyword(s):

Acetic Acid ◽

Proton Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Polymorphic Forms

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Density Functional Study of the Proton Transfer Effect on Vibrations of Strong (Short) Intermolecular O−H···N/O−···H−N+Hydrogen Bonds in Aprotic Solvents

The Journal of Physical Chemistry A ◽

10.1021/jp911694r ◽

2010 ◽

Vol 114 (6) ◽

pp. 2393-2399 ◽

Cited By ~ 39

Author(s):

Shushu Kong ◽

Ilja G. Shenderovich ◽

Mikhail V. Vener

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Density Functional ◽

Transfer Effect ◽

Functional Study ◽

Aprotic Solvents ◽

Density Functional Study

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Density functional study on the tautomerism of pyrano[2,3-d]pyrimidine derivative: intramolecular and intermolecular proton transfer

Research on Chemical Intermediates ◽

10.1007/s11164-017-2912-9 ◽

2017 ◽

Vol 43 (8) ◽

pp. 4795-4812 ◽

Cited By ~ 1

Author(s):

Jianqin Hu ◽

Litao Chen ◽

Chunan Ma

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Pyrimidine Derivative ◽

Functional Study ◽

Density Functional Study ◽

Intermolecular Proton Transfer

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Proton transfer in small model systems: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.560560607 ◽

1995 ◽

Vol 56 (6) ◽

pp. 697-705 ◽

Cited By ~ 22

Author(s):

Vincenzo Barone ◽

Laura Orlandini ◽

Carlo Adamo

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Model Systems ◽

Functional Study ◽

Density Functional Study ◽

Small Model

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Density functional study of the intramolecular proton transfer and conformations in hydroxyaminosilanethione

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.07.028 ◽

2013 ◽

Vol 1032 ◽

pp. 5-11 ◽

Cited By ~ 1

Author(s):

Abdulhakim A. Ahmed

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the Palladium Acetate Catalyzed Wacker Reaction in Acetic Acid

The Journal of Physical Chemistry A ◽

10.1021/jp983192h ◽

1999 ◽

Vol 103 (1) ◽

pp. 80-88 ◽

Cited By ~ 16

Author(s):

David D. Kragten ◽

Rutger A. van Santen ◽

Jan J. Lerou

Keyword(s):

Acetic Acid ◽

Density Functional ◽

Functional Study ◽

Palladium Acetate ◽

Density Functional Study

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Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study

The Journal of Chemical Physics ◽

10.1063/1.468256 ◽

1994 ◽

Vol 101 (9) ◽

pp. 7633-7642 ◽

Cited By ~ 117

Author(s):

Dongqing Wei ◽

D. R. Salahub

Keyword(s):

Proton Transfer ◽

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hydrated Proton

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Density functional study of the conformations and intramolecular proton transfer in thiohydroxamic acids

Organic & Biomolecular Chemistry ◽

10.1039/b610899g ◽

2007 ◽

Vol 5 (3) ◽

pp. 547-557 ◽

Cited By ~ 12

Author(s):

Rita Kakkar ◽

Amita Dua ◽

Sheza Zaidi

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Functional Study ◽

Density Functional Study

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Photophysical, NMR and density functional study on the ion interaction of norharmane: proton transfer vs. hydrogen bonding

RSC Advances ◽

10.1039/c3ra46029k ◽

2014 ◽

Vol 4 (31) ◽

pp. 16274 ◽

Cited By ~ 4

Author(s):

Arabinda Mallick ◽

Ujjal Kanti Roy ◽

Tapas Majumdar ◽

Basudeb Haldar ◽

Sanjay Pratihar

Keyword(s):

Hydrogen Bonding ◽

Proton Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study on the Reaction Mechanism of Proton Transfer in 2-Pyridone: Effect of Hydration and Self-Association

The Journal of Physical Chemistry A ◽

10.1021/jp0453764 ◽

2005 ◽

Vol 109 (7) ◽

pp. 1468-1477 ◽

Cited By ~ 21

Author(s):

Aiping Fu ◽

Hongliang Li ◽

Dongmei Du ◽

Zhengyu Zhou

Keyword(s):

Reaction Mechanism ◽

Proton Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Self Association

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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