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Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate

Mazhar, Sana [1] ; Khalid, Muhammad [2, 3] ; Tahir, Muhammad Nawaz [4] ; Haroon, Muhammad [1] ; Akhtar, Tashfeen [1] ; Khan, Muhammad Usman [5] ; Jaleel, Farrukh [2] ; Aslam, Muhammad [6]
Número total de Autores: 8
Afiliação do(s) autor(es):
[1] MUST, Dept Chem, Mirpur 1250, Ajk - Pakistan
[2] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan
[3] Univ Educ Lahore, Dept Chem, Faisalabad Campus, Faisalabad 38000 - Pakistan
[4] Univ Sargodha, Dept Phys, Sargodha 40100, Punjab - Pakistan
[5] Govt Coll Univ, Dept Appl Chem, Faisalabad 38000 - Pakistan
[6] Univ Educ, Dept Chem, Lahore 54000 - Pakistan
Número total de Afiliações: 6
Tipo de documento: Artigo Científico
Fonte: JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN; v. 41, n. 1, p. 122-132, FEB 2019.
Citações Web of Science: 2

In the present work, we synthesized Ethyl-4-{[}N,N-bis (p-toluene sulfonyl)amino]benzoate crystal and structurally characterized by X-ray diffraction (XRD) method. The optimized geometry and vibration wave numbers of the compound investigated was obtained by performing density functional theory (DFT) computations at the M06-2X level of theory and with the 6-311+G(d,p) basis set. The DFT findings show good agreement with the experimental XRD data. Natural bond orbital (NBO) study was performed at the M06-2X/6-311+G(d,p) level to find the stability due to charge delocalization and hyperconjugative interactions. Charge transfer properties and chemical activities at different sites of the synthesized compound was quantitatively determined by performing frontier molecular orbital (FMO) analysis and molecular electrostatic potential (MEP) surfaces at the M06-2X level of theory with 6-311+G(d,p) basis set. The global reactivity parameters were explored with use of the energy of the FMOs. These descriptors predicted the stability of the investigated molecule by revealing the larger hardness and less softness values. Nonlinear optical (NLO) properties was computed at the M06-2X level of theory and 6-311+G(d,p) basis set combination which is observed larger as compared to the urea molecule indicating the considerable NLO character. (AU)

Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
Beneficiário:Ataualpa Albert Carmo Braga
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos
Beneficiário:Carlos Roque Duarte Correia
Linha de fomento: Auxílio à Pesquisa - Temático