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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations.
Mary, Y Sheena; Varghese, Hema Tresa; Panicker, C Yohannan; Thiemann, Thies; Al-Saadi, Abdulaziz A; Popoola, Saheed A; Van Alsenoy, C; Al Jasem, Yosef.
Afiliación
  • Mary YS; Department of Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: ysheena@rediffmail.com.
  • Varghese HT; Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
  • Panicker CY; Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
  • Thiemann T; Department of Chemistry, Faculty of Science, United Arab Emirates University, Al Ain, Abu Dhabi, United Arab Emirates.
  • Al-Saadi AA; Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
  • Popoola SA; Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
  • Van Alsenoy C; Structural Chemistry Group, Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
  • Al Jasem Y; Department of Chemical Engineering, United Arab Emirates University, Al Ain, Abu Dhabi, United Arab Emirates.
Spectrochim Acta A Mol Biomol Spectrosc ; 150: 533-42, 2015 Nov 05.
Article en En | MEDLINE | ID: mdl-26079511
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acrilatos / Antracenos Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acrilatos / Antracenos Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2015 Tipo del documento: Article