EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE

ABSTRACT Ring opening of 2-nitro phenyl glycidyl ether by chelated amino acid ester enolate provides access to desired novel benzoxazine derivative just over a few steps. Theoretical study on the molecular structure of 2,2,2-trifluoro-N-(1-oxo-2,3,3a,4-tetrahydro-1H-benzo[b]pyrrolo[1,2-d][1,4]ox-azi...

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Autores principales:	Mansha,Asim, Fawad Zahoor,Ameer, Maqbool Zahid,Faisal, Asim,Sadia, Faisal,Shahla
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2020
Materias:	Chelated enolates Ring opening Benzoxazine DFT NBO
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204769
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spelling	oai:scielo:S0717-970720200002047692020-08-14EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVEMansha,AsimFawad Zahoor,AmeerMaqbool Zahid,FaisalAsim,SadiaFaisal,Shahla Chelated enolates Ring opening Benzoxazine DFT NBO ABSTRACT Ring opening of 2-nitro phenyl glycidyl ether by chelated amino acid ester enolate provides access to desired novel benzoxazine derivative just over a few steps. Theoretical study on the molecular structure of 2,2,2-trifluoro-N-(1-oxo-2,3,3a,4-tetrahydro-1H-benzo[b]pyrrolo[1,2-d][1,4]ox-azin-2-yl) acetamide (S11) is presented by using second order Møller Plesset (MP2) as well as density functional theory (DFT) level calculations. The calculated vibrational frequencies were assigned into normal modes of vibration by the use of potential energy distribution (PED). The positive charge on all hydrogen atoms were obtained by charge distribution calculations using Mulliken, electrostatic and natural charge distributions. Similar electrophilic and nucleophilic regions were observed from the calculated electrostatic potential surface calculations. The time dependent density functional theory (TD-DFT) calculations were performed to obtain electronic transitions within the molecule. The frontier molecular orbital (FMO) analysis was leading to the possible charge transfer within the molecule. The natural bond orbital (NBO) analysis provided information regarding the interaction between the donor and acceptor in bond. The changes in statistical thermodynamic functions (dipole moment, internal energy, enthalpy, Gibbs free energy, entropy, heat capacities and partition functions) were calculated at the range of temperature from 10-500 K.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.65 n.2 20202020-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204769en10.4067/S0717-97072020000204769
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Chelated enolates Ring opening Benzoxazine DFT NBO
spellingShingle	Chelated enolates Ring opening Benzoxazine DFT NBO Mansha,Asim Fawad Zahoor,Ameer Maqbool Zahid,Faisal Asim,Sadia Faisal,Shahla EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
description	ABSTRACT Ring opening of 2-nitro phenyl glycidyl ether by chelated amino acid ester enolate provides access to desired novel benzoxazine derivative just over a few steps. Theoretical study on the molecular structure of 2,2,2-trifluoro-N-(1-oxo-2,3,3a,4-tetrahydro-1H-benzo[b]pyrrolo[1,2-d][1,4]ox-azin-2-yl) acetamide (S11) is presented by using second order Møller Plesset (MP2) as well as density functional theory (DFT) level calculations. The calculated vibrational frequencies were assigned into normal modes of vibration by the use of potential energy distribution (PED). The positive charge on all hydrogen atoms were obtained by charge distribution calculations using Mulliken, electrostatic and natural charge distributions. Similar electrophilic and nucleophilic regions were observed from the calculated electrostatic potential surface calculations. The time dependent density functional theory (TD-DFT) calculations were performed to obtain electronic transitions within the molecule. The frontier molecular orbital (FMO) analysis was leading to the possible charge transfer within the molecule. The natural bond orbital (NBO) analysis provided information regarding the interaction between the donor and acceptor in bond. The changes in statistical thermodynamic functions (dipole moment, internal energy, enthalpy, Gibbs free energy, entropy, heat capacities and partition functions) were calculated at the range of temperature from 10-500 K.
author	Mansha,Asim Fawad Zahoor,Ameer Maqbool Zahid,Faisal Asim,Sadia Faisal,Shahla
author_facet	Mansha,Asim Fawad Zahoor,Ameer Maqbool Zahid,Faisal Asim,Sadia Faisal,Shahla
author_sort	Mansha,Asim
title	EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
title_short	EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
title_full	EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
title_fullStr	EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
title_full_unstemmed	EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE
title_sort	efficient synthesis of novel tricyclic benzoxazine derivative via ring opening of epoxide along the mp and dft studies of structural, spectroscopic (ir, raman, uv-vis), thermodynamic, orbitals and nlo properties of desired tricyclic benzoxazine derivative
publisher	Sociedad Chilena de Química
publishDate	2020
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204769
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_version_	1714200947011354624

EFFICIENT SYNTHESIS OF NOVEL TRICYCLIC BENZOXAZINE DERIVATIVE VIA RING OPENING OF EPOXIDE ALONG THE MP AND DFT STUDIES OF STRUCTURAL, SPECTROSCOPIC (IR, RAMAN, UV-VIS), THERMODYNAMIC, ORBITALS AND NLO PROPERTIES OF DESIRED TRICYCLIC BENZOXAZINE DERIVATIVE

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