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Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives : interplay of experimental and DFT study
المؤلفون المشاركون
Khalid, Muhammad
Aman Allah, Malik
Khan, Muhammad Uthman
Tahir, Muhammad Nawaz
Braga, Ataualpa Albert Carmo
Adil, Muhammad
المصدر
Journal of Saudi Chemical Society
العدد
المجلد 23، العدد 5 (31 يوليو/تموز 2019)، ص ص. 546-560، 15ص.
الناشر
تاريخ النشر
2019-07-31
دولة النشر
السعودية
عدد الصفحات
15
التخصصات الرئيسية
الموضوعات
الملخص EN
Quinoline and its derivatives are widely studied by both synthetic and computational chemists due to their exciting perspectives in biological and nonlinear optical (NLO) research.
Herein, three novel arylated quinolines: 3-(4-acetylphenyl)quinoline (1), 3-(4-(methylthio)phenyl)-quinoline (2) and 3-(4-phenoxyphenyl)quinoline (3) were synthesized employing Pd catalyzed Suzuki–Miyaura cross-coupling reaction.
The chemical structures of all compounds were resolved employing different analytical techniques like 1H-NMR, FT-IR, UV–Vis, EIMS, elemental analysis and finally confirmed by single crystal X-ray diffraction analysis.
Synthesized compounds were further subjected to density functional theory (DFT) calculations at B3LYP level of theory in conjunction with 6-311 + G(2d,p) basis set to explore optimized geometry, natural bond orbital (NBO) analysis, FT-IR spectroscopic data, frontier molecular orbitals (FMOs) and NLO properties.
Overall, a good agreement was found between DFT computed results and corresponding experimental findings.
Vertical electronic transition states were computationally calculated using time-dependent DFT (TDDFT) at same B3LYP level of theory and 6-311 + G(2d,p) basis set combination.
NBO calculations indicated the occurrence of intra-molecular charge transfer in synthesized compounds, hence enormous molecular stability owing to hyperconjugative interactions.
Energy of FMOs was used to calculate the global reactivity descriptors which indicated that synthesized molecules are chemically hard compounds with greater kinetic stability and electron donating capability.
NLO properties were found to be in the range 1830–2960 a.u and order of 2 > 1 > 3.
Urea molecule comparative analysis and two-state model confirmed that synthesized molecules are excellent NLO candidates and may have prospective uses in the technology related applications.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Khalid, Muhammad& Aman Allah, Malik& Adil, Muhammad& Khan, Muhammad Uthman& Tahir, Muhammad Nawaz& Braga, Ataualpa Albert Carmo. 2019. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives : interplay of experimental and DFT study. Journal of Saudi Chemical Society،Vol. 23, no. 5, pp.546-560.
https://search.emarefa.net/detail/BIM-889256
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Khalid, Muhammad…[et al.]. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives : interplay of experimental and DFT study. Journal of Saudi Chemical Society Vol. 23, no. 5 (Jul. 2019), pp.546-560.
https://search.emarefa.net/detail/BIM-889256
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Khalid, Muhammad& Aman Allah, Malik& Adil, Muhammad& Khan, Muhammad Uthman& Tahir, Muhammad Nawaz& Braga, Ataualpa Albert Carmo. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives : interplay of experimental and DFT study. Journal of Saudi Chemical Society. 2019. Vol. 23, no. 5, pp.546-560.
https://search.emarefa.net/detail/BIM-889256
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 559-560
رقم السجل
BIM-889256
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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