✦ LIBER ✦

Polarization model representation of hydrogen fluoride for use in gas- and condensed-phase studies

✍ Scribed by Frank H. Stillinger

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 441 KB
Volume: 14
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560140512

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The polarization model, originally developed to describe deformable and ionizable water molecules, has been extended to hydrogen fluoride. Since electronic polarization is explicitly included, the interaction energy in aggregates of molecules (with or without ions) is nonadditive. The model properly describes the structure of (HF)~2~, including off‐axis bending of the proton acceptor molecule. Calculations are presented to illustrate elementary gas‐phase reactions involving proton transfer between HF and F^−^, and H~2~F^+^ and F^−^.

📜 SIMILAR VOLUMES

A study of the polarity of some stationa

A study of the polarity of some stationary phases used in gas—liquid chromatography : Esters of phthalic acid and their isomers

✍ N. Petsev; Chr. Dimitrov 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 387 KB

Use of molecular analogs for the bases i

Use of molecular analogs for the bases in DNA: Stability of molecular pairs in gas phase and aqueous media and possible role of hydrogen bonding

✍ C. Santhosh; P. C. Mishra 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 2 views

In a recent experimental study, it was reported that replacement of thymine in the adenine᎐thymine base pair of DNA by its molecular analogs which Ž . cannot form proper hydrogen bonds with adenine A does not cause disruption of DNA structure and synthesis. AM1 and ab initio molecular orbital calcul

Systematic effect of d substitution on h

Systematic effect of d substitution on hydrogen-bond lengths in gas-phase dimers B…HX and a model for its interpretation

✍ A.C. Legon; D.J. Millen 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 602 KB

The hydrogen-bond lengths r( B...H-X) and r(B...D-X) have been redetermined on a consistent basis for the axially symmetric dimers B...HX, where B=N2, CO, PHa, HCN, CHsCN, NH,, or (CH3)3N and X=F, Cl or CN. For the series B...HF and B...HCl, the difference in the effective zero-point bond lengths Sr

Spectroscopic investigations of hydrogen

Spectroscopic investigations of hydrogen bonding interactions in the gas phase: Part VI. A microwave spectroscopie determination of geometry for the heterodimer (CH2)3O⋯HF formed between oxetane and hydrogen fluoride: hydrogen bonding as a probe for lone pairs

✍ A.S. Georgiou; A.C. Legon; D.J. Millen 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 768 KB

An ab initio study of crystal field effe

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

✍ P. Popelier; A. T. H. Lenstra; C. Alsenoy; H. J. Geise 📂 Article 📅 1991 🏛 Springer 🌐 English ⚖ 550 KB

Study of thermal decomposition of poly(v

Study of thermal decomposition of poly(vinyl chloride) type polymers with the use of model substances—II: Pyrolysis of Trans-1,3-dichloro-1- pentene, Trans-5-chloro-3-heptene, cis-4-chloro-2-pentene and of stereoisomers of 2,4-dichloropentane in the gas phase

✍ V. Chytrý; B. Obereigner; D. Lim 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 539 KB

The decompositions of the following poly(vinyl chloride) models were investigated in the gas phase: trans-l,3-dichloro-l-pentene (in the range 310-380°), trans-5-chloro-3-heptene (296-357°), cis-4-chloro-2-pentene (295-340 °) and racem, and meso 2,4-dichloropentane at 351 and 370 °. The decompositio