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来自卤代乙烯、卤代亚胺、卤代亚甲基膦、卤代亚胺膦、卤代二氮烯、卤代二磷烯和卤代环丙烷计算的几何和能量数据。

Geometric and energetic data from calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane.

作者信息

Chinsukserm Kridtin, Lorpaiboon Wanutcha, Teeraniramitr Peerayar, Limpanuparb Taweetham

机构信息

Mahidol University International College, Salaya, Nakhon Pathom 73170, Thailand.

Mahidol University International Demonstration School, Salaya, Nakhon Pathom 73170, Thailand.

出版信息

Data Brief. 2019 Nov 2;27:104738. doi: 10.1016/j.dib.2019.104738. eCollection 2019 Dec.

DOI:10.1016/j.dib.2019.104738
PMID:31763395
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6861602/
Abstract

This article presents theoretical data on geometric and energetic features of halogenated compounds of ethene (C[bond, double bond]C), imine (C[bond, double bond]N), methylenephosphine (C[bond, double bond]P), iminophosphine (N[bond, double bond]P), diazene (N[bond, double bond]N), diphosphene (P[bond, double bond]P) and cyclopropane (Δ). The data were obtained from geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.

摘要

本文介绍了乙烯（C=C）、亚胺（C=N）、亚甲基膦（C=P）、亚氨基膦（N=P）、重氮烯（N=N）、双膦烯（P=P）和环丙烷（Δ）的卤代化合物的几何和能量特征的理论数据。这些数据是在6-311++G(d,p)基组上，通过HF、B3LYP、MP2和CCSD理论水平的几何优化和频率计算获得的。输入结构由壳脚本生成，并由Q-Chem量子化学软件包运行。通过Wolfram Mathematica处理输出文件，以提取几何和能量信息。

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