DFT zwitterion model for vibrational and electronic structure of unnatural 3-amino-3-(4-fluorophenyl)propionic acid, aided by IR and Raman spectroscopy

Pallavi, L.; Tonannavar, J.

doi:10.1016/j.molstruc.2020.128085

Cited by 6 publications

(1 citation statement)

References 42 publications

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“…The molecular properties like molecular structure, bond lengths, and bond angles along with spectroscopic properties like UV-Visible, FT-IR, Raman, and NMR have been largely explored by using DFT method using proper basis set. [76][77][78][79][80] To investigate all these important aspects DFT has been employed to study the molecules like 2-arylidene indanone, 81 (E)-1-(5-bromo-2-hydroxybenzylidene) semicarbazide,82 (E)-1-(4-bromobenzylidene) semicarbazide, 83 3,5-Difluoroaniline, 84 92 5-bromo-2-ethoxyphenylboronic acid, 93 5-benzyl 2-thiohydantoin, 94 Chlorfenson, 95 sulfamethoxazole, 96 terephthalic acid, 97 1-phenyl-2nitropropene, 98 1-bromo-4-nitrobenzene, 99 4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid, 100 2-Bromo-1H-Benzimidazol, 101 dansyl chloride 102 etc. In view of all these discussed vital aspects of the modern times, herein I wish report combined experimental and theoretical studies on the molecular structure, FT-IR, NMR, HOMO, LUMO, MESP surface, and reactivity descriptors of (…”

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confidence: 99%

Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Shinde¹,

Adole

Jagdale³

et al. 2020

Mat. Sci. Res. India

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The present research deals with the synthesis, characterization and density functional theory (DFT) study of (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (DTMPP). For the computational investigation, DFT method at B3LYP/6-311++G(d,p) basis set has been used. Herein, structural properties like molecular structure, bond lengths, and bond angles of the DTMPP have been explored. The all-important examination of the electronic properties; HOMO and LUMO energies were studied by the time-dependent DFT (TD-DFT) method. The experimental and theoretical spectroscopic Investigation on FT-IR, 1HNMR, 13C NMR has been unveiled in the present research. To study the chemical behaviour of the DTMPP, Mulliken atomic charges, molecular electrostatic surface potential, and reactivity descriptors have been explored. The dipole moment of the DTMPP is 1.27 Debye with C1 point group symmetry and -1225.77 a.u. E(B3LYP) energy. The most electropositive carbon and hydrogen atoms in the DTMPP are C14 and H27 respectively. The C1-C6 bond is the longest (1.4089 Å) C=C bond in the DTMPP. The oxygen atom O33 is having short contact interaction with the hydrogen atom H44 with a distance of 3.3258 Å. The molecular electrostatic potential plot predicts the positive electrostatic potential is around hydrogen atoms. The FT-IR assignments were made by comparing the experimental FT-IR absorption peaks with the scaled frequencies obtained using DFT method. Furthermore, some valuable insights on thermochemical data are obtained using the harmonic frequencies at same basis set.

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