A New Basis Set for the Calculation of C-13 NMR Chemical Shifts within a Non-empirical Correlated Framework

Rusakov Yuriy Yu; Rusakova Irina L.; Semenov Valentin A.; Krivdin Leonid B.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A New Basis Set for the Calculation of C-13 NMR Chemical Shifts within a Non-empirical Correlated Framework

【24h】

A New Basis Set for the Calculation of C-13 NMR Chemical Shifts within a Non-empirical Correlated Framework

机译：用于计算非经验相关框架内C-13 NMR化学位移的新基础

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

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

A new basis set of triple-zeta quality for carbon, 3z-S, is developed and tested at the DFT, MP2, and CCSD(T) levels, taking into account solvent and vibrational corrections for a number of molecules ranging from the smallest fluoromethane, CH3F, to the largest 5,10,15,20-tetraphenylporphyrin, C44H30N4. The proposed highly economical 3z-S basis set has been proven to provide very good accuracy in all examinations, comparable to that of the NMR-oriented Jensen's pcS-2 basis set, which is about 50% larger than 3z-S.

机译：在DFT，MP2和CCSD（T）水平上开发和测试了一种新的三季度三季度质量的新基础组，考虑到许多来自最小氟甲烷的分子的溶剂和振动校正，CH3F，到最大的5,10,15,20-四苯基卟啉，C44H30N4。已经证明，拟议的高度经济的3Z-S基础集在所有检查中提供了非常好的准确性，可与NMR导向的Jensen的PCS-2基础集合相当，其大约超过3Z-S大约50％。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2020年第36期|共9页
作者
Rusakov Yuriy Yu; Rusakova Irina L.; Semenov Valentin A.; Krivdin Leonid B.;
展开▼
作者单位

Russian Acad Sci AE Favorsky Irkutsk Inst Siberian Branch Irkutsk 664033 Russia;

Russian Acad Sci AE Favorsky Irkutsk Inst Siberian Branch Irkutsk 664033 Russia;

Russian Acad Sci AE Favorsky Irkutsk Inst Siberian Branch Irkutsk 664033 Russia;

Russian Acad Sci AE Favorsky Irkutsk Inst Siberian Branch Irkutsk 664033 Russia;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. A New Basis Set for the Calculation of C-13 NMR Chemical Shifts within a Non-empirical Correlated Framework [J] . Rusakov Yuriy Yu, Rusakova Irina L., Semenov Valentin A., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第36期

机译：用于计算非经验相关框架内C-13 NMR化学位移的新基础
2. Relativistic effect of iodine in C-13 NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac-Coulomb scheme [J] . Samultsev D. O., Rusakov Yu. Yu., Krivdin L. B. Russian Chemical Bulletin . 2015,第12期

机译：碘在完全四成分相对论狄拉克-库伦方案框架内的量子化学计算中碘甲烷的C-13 NMR化学位移中的相对论效应
3. Comparison of different theory models and basis sets in the calculation of C-13 NMR chemical shifts of natural products [J] . Cimino P, Gomez-Paloma L, Duca D, Magnetic Resonance in Chemistry: MRC . 2004,第S1期

机译：天然产物C-13 NMR化学位移计算中不同理论模型和基础集的比较
4. Quantum Chemical Calculation on 1H NMR Chemical Shifts of PMMA/PVPh Blends [C] . Weigui Fu, Li Chen, Baohui Li, International Conference on Advanced Measurement and Test . 2011

机译：Quantum Chemical Calce in PMMA / PVPH混合物的1H NMR化学换算
5. THEORETICAL CALCULATIONS OF CHEMICAL SHIFTS IN NMR: APPLICATION TO THE XENON-FLUORIDES. [D] . JUAN, CYNTHIA SANTOS. 1963

机译：NMR中化学位移的理论计算：应用于氙-氟化物。
6. An automated framework for NMR chemical shift calculations of small organic molecules [O] . Yasemin Yesiltepe, Jamie R. Nuñez, Sean M. Colby, 2018

机译：小型有机分子NMR化学位移计算的自动化框架
7. A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework [O] . -1

机译：用于计算非经验相关框架内的13C NMR化学位移的新基础

A New Basis Set for the Calculation of C-13 NMR Chemical Shifts within a Non-empirical Correlated Framework

摘要

著录项

相似文献

相关主题

期刊订阅