THEORETICAL STUDIES OF THE TETRACHLOROCUPRATE(II) ANION: ADF GEOMETRY OPTIMIZATION, AND CALCULATION OF THE PES, EPR PARAMETERS, AND VIBRATIONAL FREQUENCIES

Author:

RAHEMI H.1,TAYYARI S. F.2,RILEY M. J.3

Affiliation:

1. Chemistry Department, Urmia University, Urmia 57159-165, Iran

2. Chemistry Department, Ferdowsi University, Mashhad 91775-1435, Iran

3. Chemistry Department, The University of Queensland, Brisbane, Qld. 4072, Australia

Abstract

PES as functions of the trans-angle (θ) and the dihedral angle (ε) for optimized bond length is calculated. It is found that the most unstrained stable conformation of the [Formula: see text] is D2d at θ = 129.45° and ε = 90.0°. Calculated EPR g values change smoothly and in a logarithmic manner in the experimental range. The g33 value varies from 2.1287 (D4h) to 2.2836 (Td), and g11 = g22 from 2.035 to 2.1001. The Cu hyperfine values of the D4h are A11 = -196.455 and A22 = A33 = -17.533. At the most stable D2d conformation, the values are A11 = -177.606 and A22 = A33 = 2.6266, all in the 10-4 cm-1 unit. The variation of EPR g values with molecular charge in the range of -2.0 to -2.8 were studied, and it was found that by increasing molecular charge, both components of g values are increased. For the D2d conformation with molecular charge of -2.6, g⊥ = 2.085 (expt. = 2.094) and g|| = 2.243 (expt. = 2.238). For the D4h conformation, calculated g|| values with increasing molecular charge improved, but g⊥ values deviated increasingly from experimental values. Frequencies are also calculated in the range of D2d to D4h.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3