Spectroscopic (UV and NMR) and theoretical analysis of 4-(Dimethylamino)benzonitrile by quantum chemical calculations

被引：9

作者：

Iraiyadian, Gnanasoundar ^{[1
]}

Vedhagiri, S. Joseph ^{[2
]}

Govindarajan, M. ^{[3
]}

Parimala, K. ^{[4
]}

机构：

[1] Vinnayakka Mission Univ, Fac Allied Hlth Sci, Pondicherry 607402, India

[2] Affiliated Bharathidasan Univ, TBML Coll, PG & Res Dept Phys, Porayar 609307, India

[3] Affiliated Pondicherry Univ, Auvaiyar Govt Coll Women, Dept Phys, Karaikal 609602, India

[4] Affiliated Bharathidasan Univ, Nehru Mem Coll, PG & Res Dept Phys, Trichy 621007, India

来源：

MATERIALS TODAY-PROCEEDINGS | 2022年 / 60卷

关键词：

DFT; NMR; UV; INTRAMOLECULAR CHARGE-TRANSFER; AB-INITIO;

D O I：

10.1016/j.matpr.2021.12.236

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The experimental and theoretical UV spectra are compared, and oscillator strength and electron excita-tion energies for 4-(Dimethylamino)benzonitrile (4DMABN). have been published for the TD-DFT tech-nique to UV spectroscopy NMR data on chemical movement (13C and 1H) and tentatively categorised values were compared. It was possible to determine the shielding values for UV and NMR spectroscopy by utilising the B3LYP strategy and the 6-31 + G(d,p) basis set. NLO research was used in addition to cal-culations based on density functional theory (DFT-B3LYP).Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Confer-ence on Latest Developments in Materials & Manufacturing.

引用

页码：1712 / 1715

页数：4

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