Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method

Bhuvaneswari, R.; Bharathi, M. Divya; Anbalagan, G.; Chakkaravarthi, G.; Murugesan, K. Sakthi

doi:10.1016/j.molstruc.2018.06.109

Cited by 42 publications

(9 citation statements)

References 22 publications

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“…where q i is the donor orbital occupancy, ε i and ε j are diagonal elements (orbital energies), and F(i, j) is the off-diagonal NBO Fock matrix element [82][83][84]. This analysis reveals that the conjugative interaction, hyper-conjugative interaction, intra and intermolecular hydrogen bond in the same molecules and combine with other molecules are well described for the donoracceptor orbitals.…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 92%

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Prabhu¹

2022

Benzimidazole

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This chapter discusses about the spectral and theoretical aspects of selected benzimidazole and 2-phenyl substituted benzimidazole molecules. The synthesis of these benzimidazoles was reported in many methods by the reaction between o-phenylenediamine with formic acid, aromatic aldehydes and N-benzylbezene-1,2-diamine in presence of oxidant tert-butyl hydroperoxide (TBHP). The spectral analysis of these molecules mainly such as UV-visible, fluorescence in solvents will be included in this chapter and discussed about the absorption, fluorescence maximum, conjugation, transition. Further the optimized structure of these molecules will be given using Gaussian 09 W (DFT 6-31G method). And also will be discussed about structural parameters, highest occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) energy energy values, natural bond orbital (NBO), molecular electrostatic potential map (ESP). Many benzimidazole molecules having tautomers in the structure will be explained with the help of theoretical parameters to describe the structural properties.

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Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 92%

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Prabhu¹

2022

Benzimidazole

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“…The dipole moment, an important property of the molecule, is the energy between structural strength and chemical reactivity [20].…”

Section: Molecular Reactivity Analyzesmentioning

confidence: 99%

A Heterocyclic Compound Hispidulin: Theoretical Investigation by DFT/TD-DFT Methods and Molecular Docking Studies

Ata

Tanrıverdı

Yıldıko

et al. 2022

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods of target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LANL2DZ (d,p), 6-311G (d,p) basic HOMO-LUMO energy calculations, optimized molecular geometry, molecular electrostatic potential surface (MEPS), non-linear optics (NLO), charge transfer within the molecule and mulliken atomic charges structure were determined and the results were displayed. Moreover the identification of the mechanism of action of the tested compound based on the structure-activity relationship with the molecular docking process is to provide important information to be considered for further research, and thus to design new, more efficient and selective systems.

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“…At lower wavenumbers the bands between 800 and 650 cm −1 are typical for the vibrations of double-bridged MoeOeMo modes [36][37][38]. At higher frequency, the CeO stretching vibrations of the oxalate ligands (1450-1430 cm −1 for the symmetric modes and 1660-1690 for the antisymmetric modes) and the CeH stretching vibrations of the ammonium cations (3000-2800 cm −1 ) range contribute [39].…”

Section: Raman Spectramentioning

confidence: 99%

One pot-synthesis of the fourth category of dinuclear molybdenum(VI) oxalate series: Structure and study of thermal and redox properties

Sarr

Mbaye

Diop

et al. 2019

Inorganica Chimica Acta

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Three new dinuclear molybdenum(VI) oxalate (Pr 2 NH 2) 4 •[M�0 6 (¼0 4 hl (1), (�r 2 NH;J 4 •[M�0 6 (¼0 4 h] (2) and (HDabco) 4 [Mo 2 0 6 (C 2 0 4 hJ-2H 2 0 (3) compounds, have been prepared by one pot-synthesis at room temperature and characterized by single crystal X-ray diffraction and vibrational spectroscopies. F.ach compound contains the binuclear [Mo 2 0 6 (¼0 4 h] 4-anion where each molybdenum is in an octahedral Mo0 6 environment. ln compound (3), the interconnection between [M0206(C204)2J 4-anions, [HDabco] + cations and water molecules (H20) leads to an infinite inorganic-organic chain structure. Similarly, in compounds (1) and (2) the interactions between [Mo206(C2Ü 4hJ4-anions and respectively [Pr 2NH2l + and [ i Pr�2l + cations leads to an infinite inorganic-organic chain structure. A remarkable difference between the compounds is that in compounds (1) and (2) interactions between the chains involve only Van der Waals forces giving rise to layer-like structures, which also interact between them only by Van der Waals forces, whereas in compound (3) the chains interact also through hydrogen bonds giving a 30 supramolecular structure. The thermal properties of the compounds were investigated through thermogravimetric and differential thermal analyzes. The differences in the thermal decomposition of the compounds in the solid state are discussed in relation with their crystal structure. Cyclic voltammetry shows that the [Mo 2 0 6 (¼0 4 h] 4-anion can be reduced in both aprotic solvent and water.

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method

Cited by 42 publications

References 22 publications

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles

A Heterocyclic Compound Hispidulin: Theoretical Investigation by DFT/TD-DFT Methods and Molecular Docking Studies

One pot-synthesis of the fourth category of dinuclear molybdenum(VI) oxalate series: Structure and study of thermal and redox properties

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