INTER- AND INTRAMOLECULAR INTERACTIONS IN 2, 3-DIHYDROQUINAZOLIN-4 (1H)-ONES: MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS

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MEMARIAN HAMID REZA; EBRAHIMI SAEID; AMIRI RUDBARI HADI; SABZYAN HASSAN; NARDO VIVIANA MOLLICA

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Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2016 | Volume:13 | Issue:8 Page(s): 0-0

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Title

INTER- AND INTRAMOLECULAR INTERACTIONS IN 2, 3-DIHYDROQUINAZOLIN-4 (1H)-ONES: MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS

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CONFORMATIONAL ANALYSIS DFT STUDY2

3-DIHYDROQUINAZOLIN-4 (1H)-ONESX-RAY STUDY

Abstract

X-ray crystal structure analysis and quantum chemical calculations based on the density functional theory (DFT) were used for structural and electronic characterizations of three 2, 3-dihydroquinazolin-4(1H)-ones (DHQZs). The occurrence of the C2-stereocenter in the heterocyclic ring causes the formations of both R- and S-enantiomers. X-ray diffraction technique indicates that these compounds exist as a racemic mixture in the crystal structure, and the enantiomers are orientated to each other via hydrogen bonding between the potential hydrogen donor (N3–H) and acceptor species (C4 = O group) in each layer under the formation of an enantio-syndio packing. Additional intermolecular and intramolecular interactions affect the orientations of the molecules adopted in the crystal packing, especially the orientation of the ring substitution. Most computational data, including the bond lengths and angles, are well in agreement with the experimental data. Dihedral angle scanning elucidates the effect of the nature and the location of the additional substituent on the aryl group at C2-position on the total energy content of the molecule.

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APA: Copy

MEMARIAN, HAMID REZA, EBRAHIMI, SAEID, AMIRI RUDBARI, HADI, SABZYAN, HASSAN, & NARDO, VIVIANA MOLLICA. (2016). INTER- AND INTRAMOLECULAR INTERACTIONS IN 2, 3-DIHYDROQUINAZOLIN-4 (1H)-ONES: MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 13(8), 0-0. SID. https://sid.ir/paper/283197/en

Vancouver: Copy

MEMARIAN HAMID REZA, EBRAHIMI SAEID, AMIRI RUDBARI HADI, SABZYAN HASSAN, NARDO VIVIANA MOLLICA. INTER- AND INTRAMOLECULAR INTERACTIONS IN 2, 3-DIHYDROQUINAZOLIN-4 (1H)-ONES: MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2016;13(8):0-0. Available from: https://sid.ir/paper/283197/en

IEEE: Copy

HAMID REZA MEMARIAN, SAEID EBRAHIMI, HADI AMIRI RUDBARI, HASSAN SABZYAN, and VIVIANA MOLLICA NARDO, “INTER- AND INTRAMOLECULAR INTERACTIONS IN 2, 3-DIHYDROQUINAZOLIN-4 (1H)-ONES: MOLECULAR STRUCTURE AND CONFORMATIONAL ANALYSIS,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 13, no. 8, pp. 0–0, 2016, [Online]. Available: https://sid.ir/paper/283197/en

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