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Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study
المؤلفون المشاركون
Salomé, Kahlil Schwanka
Costa, Emmanoel V.
Barison, Anderson
Costa, Renyer Alves
Pinheiro, Maria Lucia Belem
Oliveira, Kelson Mota Teixeira de
Iank, Júlio Rodolfo
da Silva, Noam Gadelha
Cabral, Tiara Souza
المصدر
العدد
المجلد 2016، العدد 2016 (31 ديسمبر/كانون الأول 2016)، ص ص. 1-16، 16ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2016-03-08
دولة النشر
مصر
عدد الصفحات
16
التخصصات الرئيسية
الملخص EN
A detailed structural analysis and spectral behavior of the glucoalkaloid strictosidine, a precursor of all monoterpene indole alkaloids, are discussed.
The experimental NMR, FTIR, and UV results were compared to the theoretical DFT spectra calculated by Becke using the three-parameter Lee-Yang-Parr (B3LYP) function with 6-31G(d) and 6-311++G(2d,p) basis sets.
The theoretical geometry optimization data were compared with the X-ray data for precursors and similar structures in the associated literature.
The similarity between the theoretical and experimental coupling constants values made it possible to affirm the values of dihedral angles and their configuration, reinforcing findings from previous stereochemical studies.
Theoretical UV analysis agreed well with the measured experimental data, with bands assigned.
Calculated HOMO/LUMO gaps show low excitation energy for strictosidine, justifying its stability and reaction kinetics.
The molecular electrostatic potential map shows opposite potentials regions that form hydrogen bonds that stabilize the dimeric form, which were confirmed by excellent agreement of the dimeric form theoretical wavenumbers with the experimental IR spectrum.
ESI-MS/MS data revealed patterns for the fragmentation of the protonated strictosidine molecule outlined by an NBO study.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Costa, Renyer Alves& Pinheiro, Maria Lucia Belem& Oliveira, Kelson Mota Teixeira de& Barison, Anderson& Salomé, Kahlil Schwanka& Iank, Júlio Rodolfo…[et al.]. 2016. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study. Journal of Chemistry،Vol. 2016, no. 2016, pp.1-16.
https://search.emarefa.net/detail/BIM-1107550
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Costa, Renyer Alves…[et al.]. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study. Journal of Chemistry No. 2016 (2016), pp.1-16.
https://search.emarefa.net/detail/BIM-1107550
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Costa, Renyer Alves& Pinheiro, Maria Lucia Belem& Oliveira, Kelson Mota Teixeira de& Barison, Anderson& Salomé, Kahlil Schwanka& Iank, Júlio Rodolfo…[et al.]. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study. Journal of Chemistry. 2016. Vol. 2016, no. 2016, pp.1-16.
https://search.emarefa.net/detail/BIM-1107550
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1107550
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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