An ab-initio study of crystal field effects: solid-state and gas-phase geometry of acetamide

P. Popelier; A. T. H. Lenstra; C. Van Alsenoy; H. J. Geise

doi:10.1021/ja00197a023

An ab-initio study of crystal field effects: solid-state and gas-phase geometry of acetamide

Journal of the American Chemical Society ◽

10.1021/ja00197a023 ◽

1989 ◽

Vol 111 (15) ◽

pp. 5658-5660 ◽

Cited By ~ 30

Author(s):

P. Popelier ◽

A. T. H. Lenstra ◽

C. Van Alsenoy ◽

H. J. Geise

Keyword(s):

Solid State ◽

Ab Initio ◽

Gas Phase ◽

Crystal Field ◽

Ab Initio Study ◽

Field Effects

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An ab initio study of crystal field effects, part 3: Solid- and gas-phase geometry of formamide, modeling the changes in a peptide group due to hydrogen bonds

Structural Chemistry ◽

10.1007/bf00673483 ◽

1991 ◽

Vol 2 (1) ◽

pp. 3-9 ◽

Cited By ~ 16

Author(s):

P. Popelier ◽

A. T. H. Lenstra ◽

C. Van Alsenoy ◽

H. J. Geise

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Gas Phase ◽

Crystal Field ◽

Ab Initio Study ◽

Peptide Group ◽

Field Effects

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Ab Initio Study of the Carbon-to-Carbon Identity Proton Transfer from Ketene to Its Anion in the Gas Phase

Journal of the American Chemical Society ◽

10.1021/ja003858x ◽

2001 ◽

Vol 123 (10) ◽

pp. 2430-2431 ◽

Cited By ~ 4

Author(s):

Claude F. Bernasconi ◽

Philip J. Wenzel

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study

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Gas Phase and Aqueous Thermochemistry of Hydrazine and Related Radicals and the Energy Profiles of Reactions with H•and OH•: An ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp964057c ◽

1997 ◽

Vol 101 (26) ◽

pp. 4761-4769 ◽

Cited By ~ 12

Author(s):

D. A. Armstrong ◽

D. Yu ◽

A. Rauk

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Energy Profiles

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ChemInform Abstract: Gas-Phase Structure and Conformations of Malonyl Difluoride (COF-CH2- COF) and Difluoromalonyl Difluoride (COF-CF2-COF). An Electron Diffraction and ab initio Study.

ChemInform ◽

10.1002/chin.199205049 ◽

2010 ◽

Vol 23 (5) ◽

pp. no-no

Author(s):

A. JIN ◽

H.-G. MACK ◽

A. WATERFELD ◽

H. OBERHAMMER

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Ab Initio Study ◽

Gas Phase Structure

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Gas phase conformational basicity of carvedilol Fragment B, 2(S)-1-(ethylamonium)propane-2-ol: An ab initio study on a protonophoretic of oxidative phosphorylation uncoupling

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00258-6 ◽

2003 ◽

Vol 631 (1-3) ◽

pp. 251-270 ◽

Cited By ~ 5

Author(s):

David R.P. Almeida ◽

Donna M. Gasparro ◽

Luca F. Pisterzi ◽

Ladislaus L. Torday ◽

Andras Varro ◽

...

Keyword(s):

Oxidative Phosphorylation ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study

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Solids modeled byab initio crystal field methods. Part 16: Anab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations

Electronic Journal of Theoretical Chemistry ◽

10.1002/ejtc.50 ◽

1997 ◽

Vol 2 (1) ◽

pp. 168-179 ◽

Cited By ~ 2

Author(s):

K. Franckaerts ◽

A. Peeters ◽

A. T. H. Lenstra ◽

C. Van Alsenoy

Keyword(s):

Solid State ◽

Nicotinic Acid ◽

Gas Phase ◽

Crystal Field ◽

Field Methods ◽

Acid Gas

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Conformation and structure of 1,1,1,4,4,4-hexafluorobutane. A gas-phase electron diffraction and ab initio study

Journal of Molecular Structure ◽

10.1016/0022-2860(92)87097-f ◽

1992 ◽

Vol 273 ◽

pp. 317-322 ◽

Cited By ~ 3

Author(s):

Hans-Georg Mack ◽

Heinz Oberhammer ◽

Dietmar Bielefeldt

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Gas Phase Electron Diffraction

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On the formation of doubly charged cation radicals from acetyl and 1-hydroxyvinyl cations in the gas phase. A combined experimental and ab initio study

International Journal of Mass Spectrometry and Ion Processes ◽

10.1016/0168-1176(85)80016-1 ◽

1985 ◽

Vol 67 (2) ◽

pp. 171-177 ◽

Cited By ~ 6

Author(s):

Wolfram Koch ◽

Helmut Schwarz ◽

Francis Maquin ◽

Daniel Stahl

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Cation Radicals ◽

Doubly Charged

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Stabilizing the zwitter-ionic form of amino acids in the gas phase: An ab initio study on the minimum number of solvents and ions

Chemical Physics Letters ◽

10.1016/j.cplett.2014.07.058 ◽

2014 ◽

Vol 610-611 ◽

pp. 345-350 ◽

Cited By ~ 9

Author(s):

Arup Kumar Pathak

Keyword(s):

Amino Acids ◽

Ab Initio ◽

Gas Phase ◽

Ionic Form ◽

Ab Initio Study ◽

Minimum Number

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Mechanisms of reactions of BH2+, HBOH+, and H2BOH2+ with H2O. An experimental gas phase isotope labeling and theoretical ab initio study

International Journal of Mass Spectrometry ◽

10.1016/s1387-3806(98)14059-9 ◽

1998 ◽

Vol 179-180 ◽

pp. 55-60 ◽

Cited By ~ 3

Author(s):

Roustam Gareyev ◽

Travis J. DePuy ◽

Veronica M. Bierbaum ◽

Charles H. DePuy

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Isotope Labeling ◽

Ab Initio Study ◽

Mechanisms Of Reactions

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