Vibrational spectra and quantum chemical investigations on nicotinium nitrate monohydrate single crystal for anti bacterial studies

Vibrational spectra and quantum chemical investigations on nicotinium nitrate monohydrate single crystal for anti bacterial studies

Nicotinium Nitrate Monohydrate (NNM) was grown by slow evaporation method. The arrangment of the molecules and hydrogen bonding intractionsin the grown crystal were analyzed using single crystal XRD. The structure, functional groups (vibrational analysis) and electronic properties (Mulliken and HOMO...

Full description

Bibliographic Details
Main Authors:	T. Sivaranajani, T. Jayavarthanan, S. Suresh, C.S. Biju, A. Jayanthi, L. Sangeetha, C. Saveetha, A. Alfind Paul Frit, M. Muruganandam
Format:	Article
Language:	English
Published:	Elsevier 2023-06-01
Series:	Chemical Physics Impact
Subjects:	FTIR FT- Raman DFT Hydrogen bond HOMO-LUMO Mulliken charge
Online Access:	http://www.sciencedirect.com/science/article/pii/S2667022423000403

Similar Items

Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
by: Ahmed M. Deghady, et al.
Published: (2021-06-01)

Comprehensive spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR) identification and computational studies on 1-acetyl-1H-indole-2,3-dione
by: Almutairi Maha S., et al.
Published: (2017-11-01)

Molecular Geometry, Homo-Lumo Analysis and Mulliken Charge Distribution of 2,6-Dichloro-4-Fluoro Phenol Using DFT and HF Method
by: Surbhi, et al.
Published: (2023-03-01)

Experimental and computational studies of Nicotiana tabacum leaves extract as green corrosion inhibitor for mild steel in acidic medium
by: Jeetendra Bhawsar, et al.
Published: (2015-09-01)

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS
by: Haci Baykara, et al.
Published: (2020-07-01)

Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide
by: V. Sunil Kumar, et al.
Published: (2024-01-01)

Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory
by: G. Bharathy, et al.
Published: (2024-06-01)

DFT Study of Heteronuclear (TMFeO<sub>3</sub>)<sub>x</sub> Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications
by: Abdul Majid, et al.
Published: (2022-10-01)

Theoretical calculation on a compound formed by methyl alcohol and simmondsin
by: İzzet KARA, et al.
Published: (2016-01-01)

Theoretical calculation on a compound formed by methyl alcohol and simmondsin
by: İzzet KARA, et al.
Published: (2016-12-01)

The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies
by: Roya Ahmadi, et al.
Published: (2014-12-01)

Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound
by: Kheyrollah Mehrani, et al.
Published: (2011-09-01)

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study
by: Mouna Medimagh, et al.
Published: (2021-10-01)

Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory
by: Jang Bahadur Khadka, et al.
Published: (2014-12-01)

Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal
by: N. Kanagathara, et al.
Published: (2023-04-01)

Computational DFT data related to the redox behaviour of tris(β-diketonato)ruthenium(III) compounds
by: Jeanet Conradie
Published: (2020-06-01)

Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
by: Balamurugan Natarajan
Published: (2019-12-01)

4-Klorometil-6-etoksikumarin bileşiğinin deneysel ve kuantum kimyasal hesaplamaları
by: Kamuran Saraç
Published: (2017-10-01)

An investigation of the electronic structure and optoelectronic properties of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol- 2-yl) benzene sulfonamide
by: Dyari Mustafa Mamand, et al.
Published: (2024-03-01)

Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study
by: Ajoy Kumer, et al.
Published: (2022-06-01)

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
by: Mouna Medimagh, et al.
Published: (2021-12-01)

Molecular structure properties, quantum computational, electronic, charge analyses and biological (drug-likeness and docking) studies on anti-inflammatory drug molecule of Balsalazide
by: E. Devagi, et al.
Published: (2024-06-01)

Single crystal analysis and DFT studies of the novel hybrid material-based on 2-hydroxypyridine and selenic acid
by: R. Bhavani, et al.
Published: (2024-01-01)

Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
by: Jai Kishan Ojha, et al.
Published: (2023-12-01)

Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications
by: M. Amalanathan, et al.
Published: (2023-12-01)

Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
by: Çiğdem Yörür Göreci
Published: (2020-11-01)

Crystallography and DFT Studies of Synthesized Tetraketones
by: Elma Veljović, et al.
Published: (2022-03-01)

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone
by: Al-Wabli Reem I., et al.
Published: (2017-11-01)

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
by: Reda M. El-Shishtawy, et al.
Published: (2016-04-01)

Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties
by: Aslı Öztürk Kiraz
Published: (2019-03-01)

Preparation, Full Characterization and Theoretical Studies for New Herniarin derivatives
by: K.F. AL-Azawi
Published: (2017-01-01)

Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies
by: D.P. Lydia Renj, et al.
Published: (2024-06-01)

Preparation, Characterization, DFT Calculations, Antibacterial and Molecular Docking Study of Co(II), Cu(II), and Zn(II) Mixed Ligand Complexes
by: Maged S. Al-Fakeh, et al.
Published: (2023-01-01)

DFT computations, spectral investigations and antimicrobial studies of Zn(II) complex with α-diketimine ligand
by: V.H. Abhijith, et al.
Published: (2022-01-01)

Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods
by: Ramesh Rijal, et al.
Published: (2022-12-01)

Synthesis, molecular structure, Hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)
by: Pınar Şen, et al.
Published: (2019-06-01)

The Al2O3-monolayer sensitivity towards NH3 and PH3 molecule: A DFT Study
by: Syed Reyaz Hasan, et al.
Published: (2023-02-01)

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation
by: Suleiman Nafiu, et al.
Published: (2022-01-01)

On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM
by: Manuel Ramos, et al.
Published: (2022-09-01)

New Small Compounds Based on Thienylenevinylene with D-A-D Structure for BHJ Applications: Theoretical Study
by: Aziz El Alamy, et al.
Published: (2020-12-01)