A gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complex

Pejov L; Ivanovski G

首页> 外文期刊>Chemical Physics Letters >A gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complex

【24h】

A gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complex

机译：二氢键合苯酚-硼烷-三甲胺配合物的梯度校正杂化Hartree-Fock密度泛函研究

获取原文

获取原文并翻译 | 示例

获取外文期刊封面封底 >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The global minimum on B3LYP, mPW1PW91, PBE1PBE and HF/6-31++G(d,p) standard and counterpoise-corrected PESs of the phenol-boranetrimethylamine neutral dimer corresponds to an O-Hdelta+...Hdelta--B dihydrogen-bonded structure. The calculated anharmonic O-H vibrational frequency shifts upon this interaction suggest that considering the counterpoise-corrected PESs instead of the standard ones at all DFT levels of theory leads to a significantly improved agreement with the experimental data, although all DFT levels somewhat overestimate the experimentally measured (anharmonic) O-H vibrational frequency shifts. The harmonic shifts are, however, in fortuitous excellent agreement with the experiment. NBO and AIM analyses of the studied complex are carried out as well. (C) 2004 Elsevier B.V. All rights reserved.

机译：苯酚-硼烷三甲胺中性二聚体的B3LYP，mPW1PW91，PBE1PBE和HF / 6-31 ++ G（d，p）标准品和经平衡校正的PES的全局最小值对应于O-Hdelta + ... Hdelta-B二氢键结构。在这种相互作用下计算出的非谐OH振动频率偏移表明，在所有DFT理论水平上考虑平衡平衡校正的PES而不是标准的PES都会与实验数据有显着改善的一致性，尽管所有DFT水平在某种程度上都高估了实验测量值（ OH振动频率偏移。然而，谐波位移与实验非常吻合。还对研究对象进行了NBO和AIM分析。（C）2004 Elsevier B.V.保留所有权利。

著录项

来源
《Chemical Physics Letters》 |2004年第3期|共8页
作者
Pejov L; Ivanovski G;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
SHIFTING HYDROGEN-BONDS; RADICAL CATIONIC DIMER; AB-INITIO; ENERGY; APPROXIMATION; OPTIMIZATION; BEHAVIOR; MP2; HR;

机译：转换氢键;自由基二聚体;从头开始;能量;逼近;优化;行为;MP2;HR;

相似文献

外文文献
中文文献
专利

1. A gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complex [J] . Pejov L, Ivanovski G Chemical Physics Letters . 2004,第1a3期

机译：二氢键合苯酚-硼烷-三甲胺配合物的梯度校正杂化Hartree-Fock密度泛函研究
2. Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation-dihydrogen (M~+-H_2, where M = Li, Na, B and Al) van der Waals complexes [J] . Pakhira S., Sahu C., Sen K., Structural Chemistry . 2013,第2期

机译：轻阳离子-二氢（M〜+ -H_2，其中M = Li，Na，B和Al）范德华配合物的色散校正双高杂化和梯度校正密度泛函理论研究
3. Time-dependent density functional theory study on excited-state dihydrogen bonding O?H···H?Ge of the dihydrogen-bonded phenol-triethylgermanium complex [J] . Wei Ning-Ning, Hao Ce, Xiu Zhilong, Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2010,第16期

机译：氢键酚-三乙基锗配合物的激发态双氢键O？H···H？Ge的时变密度泛函理论研究
4. A first-principles study of carbon-related complexes and energy levels in GaN using heyd-scuseria-ernzerhof hybrid functionals [C] . Masahiko Matsubara, Enrico Bellotti 2016 Compound Semiconductor Week Includes 28th International Conference on Indium Phosphide amp; Related Materials amp; 43rd International Symposium on Compound Semiconductors . 2016

机译：使用heyd-scuseria-ernzerhof混合功能的GaN中碳相关配合物和能级的第一性原理研究
5. Establishing Quantum Monte Carlo and Hybrid Density Functional Theory as Benchmarking Tools for Complex Solids. [D] . Driver, Kevin P. 2011

机译：建立量子蒙特卡洛和混合密度泛函理论作为复杂固体的基准测试工具。
6. Ty3 reverse transcriptase complexed with an RNA/DNA hybrid shows structural and functional asymmetry [O] . Marion Bona, Elzbieta Nowak, Jennifer T Miller, 2013

机译：与RNA / DNA杂合物复合的Ty3逆转录酶显示结构和功能不对称
7. A GRADIENT-CORRECTED HYBRID HF–DFT STUDY OF STRUCTURE AND VIBRATIONAL SPECTROSCOPIC PROPERTIES OF THE DICHLORODIOXOCHROMIUM(VI) COMPLEX WITH 1,10-PHENANTHROLINE [O] . Ljupčo Pejov, Mira Trpkovska, Bojan Šoptrajanov, 2016

机译：梯度修正的混合HF-DFT研究二氯代二氧化铬（VI）配合物与1,10-苯并噻吩的结构和振动光谱性质

A gradient-corrected hybrid Hartree-Fock-density functional study of the dihydrogen-bonded phenol-borane-trimethylamine complex

摘要

著录项

相似文献

相关主题

期刊订阅