Study on the calculation method for molecular volume of chemical compounds(化合物分子体积计算方法的研究)

GUOMing(郭明); SHANGZhi-cai(商志才); YUQing-sen(俞庆森); LIUWen-jie(刘文杰); HUGui-xiang(胡桂香)

doi:zjup/1008-9497.2003.30.5.554-560

Zhejiang Daxue xuebao. Lixue ban (Sep 2003)

Study on the calculation method for molecular volume of chemical compounds(化合物分子体积计算方法的研究)

GUOMing(郭明),
SHANGZhi-cai(商志才),
YUQing-sen(俞庆森),
LIUWen-jie(刘文杰),
HUGui-xiang(胡桂香)

Affiliations

GUOMing(郭明): Department of Chemistry, Zhejiang University, Hangzhou 310027, China(浙江大学化学系，浙江杭州 310027)
SHANGZhi-cai(商志才): Department of Chemistry, Zhejiang University, Hangzhou 310027, China(浙江大学化学系，浙江杭州 310027)
YUQing-sen(俞庆森): Department of Chemistry, Zhejiang University, Hangzhou 310027, China(浙江大学化学系，浙江杭州 310027)
LIUWen-jie(刘文杰): Department of Chemistry, Zhejiang University, Hangzhou 310027, China(浙江大学化学系，浙江杭州 310027)
HUGui-xiang(胡桂香): Department of Chemistry, Zhejiang University, Hangzhou 310027, China(浙江大学化学系，浙江杭州 310027)

DOI
Journal volume & issue: Vol. 30, no. 5
pp. 554 – 560

Abstract

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本文提出了一种计算化合物分子体积的有效方法,在确定化合物分子构象的基础上,将随机变量的统计方法引入计算体系,可以计算出化合物任一构象条件下的分子体积.比较计算结果可知,我们的方法与同类其他计算方法同等精确,但算法的简捷、快速显得更为优越.在将我们的方法计算的化合物的分子体积用于化合物的结构-性质相关性研究时发现,分子体积能较好地表征化合物的结构特征.

Published in Zhejiang Daxue xuebao. Lixue ban

ISSN: 1008-9497 (Print)
Publisher: Zhejiang University Press
Country of publisher: China
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science; Science: Physics
Website: https://www.zjujournals.com/sci/EN/1008-9497/home.shtml

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