Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane.

导出 LinkOut

翻译打印收藏纠错

作者： Mouhi Eddine,Hachim ^[1] ; Karima,Sadik ^[1] ; Said,Byadi ^[2] ; Aziz,Aboulmouhajir ^[3]

作者单位： Team of Molecular Modelling and Spectroscopy, Sciences Faculty, University of Chouaib Doukkali, El Jadida, Morocco. ^[1] Organic synthesis, Extraction and Valorization laboratory, Team of Extraction, Spectroscopy and Valorization, Sciences Faculty of Ain Chock, University of Hassan II, Casablanca, Morocco. ^[2] Team of Molecular Modelling and Spectroscopy, Sciences Faculty, University of Chouaib Doukkali, El Jadida, Morocco. aboulmouhajir@gmail.com. ^[3] Organic synthesis, Extraction and Valorization laboratory, Team of Extraction, Spectroscopy and Valorization, Sciences Faculty of Ain Chock, University of Hassan II, Casablanca, Morocco. aboulmouhajir@gmail.com. ^[4]

关键词 Conformers Density functional theory First order hyperpolarizability Long-range (LR) correction RMN Scaled vibrational analysis UV

DOI 10.1007/s00894-020-04430-4

PMID 32514768

发布时间 2020-06-09

翻译满意度评价：

准确一般字义偏差语意偏离译文作用小提交