✦ LIBER ✦

Solvent effects computed with the Gaussian density functional method

✍ Scribed by T. Mineva; N. Russo

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 157 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:4<665::aid-qua8>3.0.co;2-u

No coin nor oath required. For personal study only.

✦ Synopsis

The self-consistent reaction field scheme for taking into account solvent effects was implemented in the density functional deMon program. Both the electrostatic and the dispersion contributions of solute᎐solvent interactions were included in the developed procedure. Test calculations were performed with systems in which the dipole moments Ž . assume zero values trans rotamers . Results for the geometrical structure and conformational equilibrium of 1,2-dichloroethane and glyoxal systems in different media are in agreement with available experimental data and previous theoretical studies.

📜 SIMILAR VOLUMES

Solvation effects on reaction profiles b

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

✍ Mineva, Tzonka; Russo, Nino; Sicilia, Emilia 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 219 KB 👁 1 views

An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the

Integral estimation with the ordinary Kr

Integral estimation with the ordinary Kriging method using the Gaussian semivariogram function

✍ S. Sakata; F. Ashida 📂 Article 📅 2009 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 320 KB

Computation of geometries and frequencie

Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

The results of computational studies of the structures, energies, dipole moments, and infrared spectra for singlet and triplet nitromethane are presented. Five Ž . Ž . different hybrid B HandH, BHandHLYP, B3LYP, B3P86 and B3PW91 , local SVWN , Ž . Ž . and nonlocal BLYP density functional theory DFT

Solvent Effects on the Activation Barrie

Solvent Effects on the Activation Barriers of Olefin Epoxidation − A Density Functional Study

✍ Philip Gisdakis; Notker Rösch 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 247 KB 👁 2 views

Indoles at interfaces: Calculations of e

Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods

✍ Thomas B. Woolf; Alan Grossfield; John G. Pearson 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB 👁 1 views

Cation᎐ interactions have been suggested as a key determinant of aromatic amino acid behavior. These interactions can be modeled as an electrostatic quadrupole moment from the atoms of the ring interacting with the environment. The preference of aromatic amino acids for the interface of membrane bil

Computation of bond dissociation energy

Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 130 KB 👁 2 views

The geometries and S᎐H, S᎐S, and S᎐C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were Ž . Ž calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . Ž . Becke3LYP and Becke3P86 , and nonlocal BLYP and