International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395-0056
Volume: 04 Special Issue: 09 | Sep -2017
p-ISSN: 2395-0072
www.irjet.net
One Day International Seminar on Materials Science & Technology (ISMST 2017) 4th August 2017 Organized by
Department of Physics, Mother Teresa Women’s University, Kodaikanal, Tamilnadu, India
Spectroscopic and Quantum Chemical Calculations of 4-(2,5dichlorobenzyl)-2,3,4,5,6,7-hexahydro-7-(4 methoxyphenyl)benzo[h][1,4,7]triazecin-8(1h)-one from leaves of Cassia auriculata (Avaram) A. Manikandan1*P.Rajesh1,2A.R. Prabakaran1S. Gunasekaran3 1Spectrophysics
Research Laboratory, Department of Physics, Pachaiyappa’s College, Chennai -600030, India. and Department of Physics, Apollo Arts and Science College, Chennai-600078, India 3 Research & Development, St.Peter’s Univerisity, Avadi, Chennai - 600 054, India. ---------------------------------------------------------------------***--------------------------------------------------------------------2 Head
Abstract - We disclose a detailed DFT study and plant is a mixture kalpa drug (roots, leaves, flower, bark and
unripe fruits) is called avarai panchaga choornam for the control of sugar the levels. Cassia auriculata properties derived from the antioxidant and free-radical scavenging properties [5]. Some phytochemical constituents are reported such as, alkaloids, flavonoids, tannins, anthracence, properties toward, cancer, asthma, skin disease, diabetes, liver disorder, dyslipidemia, renal and conjunctivitis [6]. In the middle of the constituents, the pale yellow and scantily soluble substances such as flavonel, group of flavonoids are extensively present in 80% higher plants [7]. The preliminary work that phytochemical investigation into the chemical constituents of Cassia auriculata leaves on new 4-(2,5 dichlorobenzyl) 2,3,4,5,6,7- hexahydro-7-(4-methoxyphenyl) benzo[h] [1,4,7] triazecin-8(1H)-one compound was isolated and experimental characterized by reported this work [8]. Were also evaluated of the title compound have been estimated for the first Key Words: DFT, Cassia auriculata, FT-IR, HOMO-LUMO theoretically. Now the present work is goes to describe a comparative study for reported experimental and density 1. INTRODUCTION functional theory (DFT) have also been performed to theoretically simulate the geometrical spectroscopic The prestigious position in an Ayurveda, siddha and properties. unani system of medicine. The surrounded by more than 2,50,000 species, of plants, only 5-10% are chemically investigated [1] and discovery of new compounds from plants 2. Molecular Modeling Calculations to find out novel and nontoxic compound [2]. The medicinal The quantum chemical calculations (QCC) were plants in Indian system of medicine for their, antibiotic, performed at the density functional theory (DFT), calculation purgative and cathartic properties[3]. The plants generate especially who those using hybrid functional, have evolved to phenolic compounds with an assorted polarity, a powerful and very much reliable tool, the determination of physicochemical properties for its survival but have good various properties of molecules. pharmacological activity in humans, other application for The theoretical calculations were performed using the agriculture and veterinary [4]. Recent years medicinal plants Gaussian 09W program [9]. have renewed interest in line plant-derived therapeutic agents. The optimized geometry of the title compound is made up of 4-(2,5-dichlorobenzyl)-2,3,4,5,6,7The medicinal plants of Cassia auriculata family hexahydro-7-(4-methoxyphenyl)benzo[h][1,4,7]triazecin(Caesalpiniaceae, common name: Tanner’s cassia) common know as Tamil name Avaram in various part of the plant are 8(1H)-one were carried out using the Becke’s threeused in traditional medicine. The Cassia auriculata medication Parametric hybrid exchange functional [B3] [10], combined phytochemical study of Cassia auriculata product, 4(2,5dichlorobenzyl) -2,3,4,5,6,7-hexahydro-7-(4methoxyphenyl) benzo [h] [1,4,7] triazecin-8 (1H)-one have been carried out. The present work is an investigation to describe a correlation between experimental and theoretical at DFT-B3LYP/6311++G(d,p). Theoretically predicted FT-IR spectra of title molecule have been made on the basis of the calculated potential energy disruptions (PED). The energy gap of the present compound was calculated related to HOMO-LUMO energies which confirm the occupancy of charge transformation. The analysis of MEP map plays an important role as shows the negative, the positive potential sites and determining stability of the molecule was computed using B3LYP 6-311++G(d,p) basis set.
© 2017, IRJET
|
Impact Factor value: 5.181
|
ISO 9001:2008 Certified Journal
|
Page 184