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dc.contributor.authorParveen, Huda-
dc.contributor.authorBishnoi, Abha-
dc.contributor.authorFatma, Shaheen-
dc.contributor.authorDevi, Poornima-
dc.contributor.authorVerma, Anil Kumar-
dc.identifier.issn0975-0959 (Online); 0301-1208 (Print)-
dc.description.abstractIn this article the synthesis and spectral analysis of a novel compound 4 (4-(4-chlorophenyl)-3,4,6,7,8,9-hexahydro-1H-cyclohepta-pyrimidin-2(5H)-one) has been deliberated. The aim of the synthesis is to obtain biologically active pyrimidin-2-one scaffold and to correlate its quantum chemical properties with its experimental results. The structure of the compound has been characterized by using different spectral analysis. The chemical calculations have been computed with the help of DFT level of theory using Becke3–Lee–Yang–Parr (B3LYP))/6-31G(d,p) basis set. DFT computed total first static hyperpolarizability βtot =3.1686 ×10-30 esu, indicates that the molecule could be an area of interest as an attractive future NLO material. Electrophilic and nucleophilic regions have been identified with the help of MESP plot. For the analysis of thermal behaviour of compound 4, thermodynamic properties such as heat capacity, entropy and enthalpy change at various temperatures have been calculated. A close examination of various structural and thermodynamic parameters such as electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η) and maximum amount of electronic charge transfer (∆Nmax) have been done for the compound 4. The local reactivity descriptors show that C(9) is the most reactive site for nucleophilic attack. In addition to it a discussion about correlation graphs between experimental and calculated 1HNMR and 13CNMR spectroscopic values have also been done.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJPAP Vol.57(04) [April 2019]en_US
dc.subjectDensity functional theory (DFT)en_US
dc.subjectNatural bond orbital (NBO)en_US
dc.subjectNon linear optical (NLO)en_US
dc.subjectMolecular electrostatic potential (MESP)en_US
dc.titleSynthesis and spectral analysis of 4-(4-chlorophenyl)-3,4,6,7,8,9-hexahydro-1H-cyclohepta-pyrimidin-2(5H)-one and study of its quantum chemical and thermodynamic propertiesen_US
Appears in Collections:IJPAP Vol.57(04) [April 2019]

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