𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models

✍ Scribed by Ming Wah Wong; Kenneth B. Wiberg; Michael J. Frisch

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
787 KB
Volume
16
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A simple and efficient procedure of calculating molecular volume (V~M~) based on the Monte Carlo method is presented. The volume of a molecule is defined by the volume occupied by the 0.001‐au electron density envelope. We have employed this method to compute the molecular volumes (V~M~) of a large selection of organic molecules and compare them with the corresponding molar volumes (V~m~) measured in the liquid state. A strong correlation is found to exist between the V~M~ and V~m~ values (V~M~/V~m~ ≈ 0.75). Using this linear relationship, the calculated molecular volume may provide an estimate of the cavity‐volume parameter in solvent‐effect calculations. As a chemical application of molecular volume, we have investigated the conformational equilibrium of 1,2‐difluoroethane in the liquid state using the self‐consistent reaction field theory. © 1995 by John Wiley & Sons, Inc.

📜 SIMILAR VOLUMES

Ab initio calculations and RRKM/Master E
Ab initio calculations and RRKM/Master Equation modeling of chloroalkanes → alkenes + HCl reactions for use in comparative rate studies
✍ Donald R. Burgess Jr.; Jeffrey A. Manion 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

## Abstract This paper reports computations that were done in conjunction with an experimental study, reported in an accompanying paper, involving single pulse shock tube measurements of the thermal decomposition of 2‐chloropropane, chlorocyclopentane, and chorocyclohexane. The overall aim of the c

Vibrational frequency shifts of diatomic
Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite
✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr

Interaction of Ca2+ and Mg2+ with Ionoph
Interaction of Ca2+ and Mg2+ with Ionophores Studied by Using a Pair-Potential Model Based on ab initio Calculations
✍ Martin Welti; Ernö Pretsch; Enrico Clementi; Wilhelm Simon 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 German ⚖ 559 KB

## Abstract Atom pair potentials are obtained from __ab initio__ SCF‐LCAO‐MO calculations for model complexes of Mg^2+^ and Ca^2+^ with __N__, __N__‐dimethylacetamide, and malonamide. The SCF‐LCAO‐MO interaction energies for 271 complexes of Mg^2+^ and 271 complexes of Ca^2+^ with these amides were

Comparison of the use of the MNDO and MI
Comparison of the use of the MNDO and MINDO/3 methods with ab initio methods to study tautomerism in histamine, 2- and 4-methylhistamine
✍ Sid Topiol 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 568 KB

The semiempirical MNDO and MIND013 methods are used to study the various tautomeric forms of histamine, 2-methylhistamine, and 4-methylhistamine. Comparisons of the optimized structures and tautomerization energies are made with values obtained from ab initio Hartree-Fock calculations using the 3-21