Density functional calculations of enthalpies of hydrogenation, isomerization, and formation of small cyclic hydrocarbons

被引：0

作者：

Pan, JW ^{[1
]}

Rogers, DW ^{[1
]}

McLafferty, FJ ^{[1
]}

机构：

[1] Long Isl Univ, Brooklyn Ctr, Dept Chem, Brooklyn, NY 11201 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 468卷 / 1-2期

关键词：

density functional; enthalpy; ab initio; hydrocarbons;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional molecular orbital calculations using a high-level basis set on cyclic hydrocarbons (C less than or equal to 5) make less severe demands on computer resources than the G2 family of ab initio calculations, and give results that are only slightly less accurate than G2. We present results for B3LYP/6-311 + G(3df,2p) calculations at the MP2(full)/6-31G(d) geometry on 30 cyclic and eight acyclic hydrocarbons having two, three, four, or five carbon atoms. The arithmetic mean absolute deviation from 26 experimental results for Delta(f)H(298) is 2.1 kcal mol(-1). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：59 / 66

页数：8

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