INTERNATIONAL RESEARCH JOURNAL OF SCIENCE ENGINEERING AND TECHNOLOGY
( Online- ISSN 2454 -3195 ) New DOI : 10.32804/RJSET
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REAL-SPACE ELECTRONIC STRUCTURE AND REACTIVITY OF 3-NITROACETOPHENONE: A DFT STUDY USING QTAIM, NBO, ELF, LOL, ESP AND NCI ANALYSES
1 Author(s): SABYASACHI KHATUA
Vol - 12, Issue- 2 , Page(s) : 138 - 161 (2022 ) DOI : https://doi.org/10.32804/RJSET
A comprehensive density functional theory (DFT) investigation is carried out to elucidate the structural, electronic and reactivity characteristics of 3-nitroacetophenone