Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study

1984 ◽  
Vol 106 (7) ◽  
pp. 1945-1950 ◽  
Author(s):  
R. Bonaccorsi ◽  
P. Palla ◽  
J. Tomasi
Keyword(s):  
Aqueous Solutions ◽  
Ab Initio ◽  
Relative Stability ◽  
Conformational Energy ◽  
Ab Initio Study

Relative stability of multiple bonds to silicon: an ab initio study of C2SiH4 isomers

1981 ◽  
Vol 103 (11) ◽  
pp. 2939-2944 ◽  
Author(s):  
Mark S. Gordon ◽  
Robert D. Koob
Keyword(s):  
Ab Initio ◽  
Relative Stability ◽  
Ab Initio Study ◽  
Multiple Bonds

An ab initio study of the conformational energy map of acetylcholine

1998 ◽  
Vol 93 (3) ◽  
pp. 365-370 ◽  
Author(s):  
M. D. SEGALL ◽  
M. C. PAYNE ◽  
R. N. BOYES
Keyword(s):  
Ab Initio ◽  
Conformational Energy ◽  
Ab Initio Study

Gas-Phase Proton Affinity of Nitric Acid and Its Esters. A Mass Spectrometric and ab Initio Study on the Existence and the Relative Stability of Two Isomers of Protonated Ethyl Nitrate

1996 ◽  
Vol 100 (41) ◽  
pp. 16522-16529 ◽  
Author(s):  
Massimiliano Aschi ◽  
Fulvio Cacace ◽  
Giulia de Petris ◽  
Federico Pepi
Keyword(s):  
Nitric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Proton Affinity ◽  
Relative Stability ◽  
Mass Spectrometric ◽  
Ab Initio Study

An ab-initio study of the relative stability of the ggg and the gtg conformer in hexane

1999 ◽  
Vol 312 (2-4) ◽  
pp. 284-290 ◽  
Author(s):  
Eckhard Koglin ◽  
Robert J Meier
Keyword(s):  
Ab Initio ◽  
Relative Stability ◽  
Ab Initio Study

A periodic ab initio study of the structure and relative stability of silica polymorphs

1998 ◽  
Vol 292 (4-6) ◽  
pp. 394-402 ◽  
Author(s):  
B Civalleri ◽  
C.M Zicovich-Wilson ◽  
P Ugliengo ◽  
V.R Saunders ◽  
R Dovesi
Keyword(s):  
Ab Initio ◽  
Relative Stability ◽  
Ab Initio Study

Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study

2000 ◽  
Vol 56 (6) ◽  
pp. 1018-1028 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Secondary Structure ◽  
Ab Initio ◽  
Relative Stability ◽  
Quaternary Structure ◽  
Quantitative Model ◽  
Pyrazole Derivatives ◽  
Donor Group ◽  
Ab Initio Study

The secondary structure of 1H-unsubstituted pyrazole derivatives bearing only one hydrogen donor group and one or more acceptor groups has been analyzed in terms of some descriptors representing the substituents at C3 and C5. The substituent at C4 appears to affect mainly the tertiary or quaternary structure of these compounds. The proposed semi-quantitative model, which explains most hydrogen-bonded motifs as a combination of the effects of substituents at C3 and C5, has also been examined as a function of the steric and polarizability effects of these substituents represented by molar refractivity. The model also applies to other five-membered rings (1,2,4-triazoles, 1,2,4-diazaphospholes and 1,2,4-diazaarsoles). Furthermore, ab initio calculations at RHF/6-31G* have been performed to discover the relative stability of three of the four hydrogen-bond patterns displayed by several symmetrical pyrazoles (dimers, trimers, tetramers). The fourth motif, catemers, has only been discussed geometrically.

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