Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

doi:10.1016/j.molstruc.2015.10.091

Cited by 23 publications

(13 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…33 The FMOs and their negative (green) and positive (red) regions obtained by the B3LYP method with 6-311++G(2d,2p) basis set for the S-(+)-carvone are shown in Figure 3(a η are an indication for the polarizability and reactivity of a given compound. [35][36][37][38][39] Calculations show that the values of 2.2583 and 0.387 eV characterize η and S , respectively, in the case of S-(+)-carvone. Therefore, the title compound was denoted as a highly polarizable and reactive material.…”

Section: Electronic Properties and Chemical Reactivitymentioning

confidence: 99%

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Yankova

Dimov

Dobreva

et al. 2019

Journal of Chemical Research

Self Cite

View full text Add to dashboard Cite

The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as possible sites for nucleophilic attack. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the carvone structure is stabilized mainly by the formation of O. . .H/H. . .O hydrogen bonds. However, close contacts were established between C. . .H/H. . .C and H. . .H contacts.

show abstract

Section: Electronic Properties and Chemical Reactivitymentioning

confidence: 99%

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Yankova

Dimov

Dobreva

et al. 2019

Journal of Chemical Research

Self Cite

View full text Add to dashboard Cite

show abstract

“…Slight differences were found for the values of ionization potential (I = −E HOMO ) and electron affinity (A = −E LUMO ), according Koopmans' theorem [31]. The theorem allows estimation of quantum global reactivity parameters, starting from calculated energies of frontier molecular orbitals, and describes the molecules in terms of chemical hardness (η), global softness (σ), ionization (I), electron affinity (A), electronegativity (χ) and electrophyliciy index (ω) [32,33]. Obtained quantum reactivity parameters for all investigated ligands are given in Table S2 of the Supplementary Materials.…”

Section: Results Of Quantum Reactivty Analysismentioning

confidence: 99%

Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2

et al. 2020

View full text Add to dashboard Cite

Several derivatives of benzoic acid and semisynthetic alkyl gallates were investigated by an in silico approach to evaluate their potential antiviral activity against SARS-CoV-2 main protease. Molecular docking studies were used to predict their binding affinity and interactions with amino acids residues from the active binding site of SARS-CoV-2 main protease, compared to boceprevir. Deep structural insights and quantum chemical reactivity analysis according to Koopmans’ theorem, as a result of density functional theory (DFT) computations, are reported. Additionally, drug-likeness assessment in terms of Lipinski’s and Weber’s rules for pharmaceutical candidates, is provided. The outcomes of docking and key molecular descriptors and properties were forward analyzed by the statistical approach of principal component analysis (PCA) to identify the degree of their correlation. The obtained results suggest two promising candidates for future drug development to fight against the coronavirus infection.

show abstract

“…To elucidate the influence of microscopic structure on macroscopic transport properties of the imidazolium-based ILs, we have performed calculations on pure Figure 6, together with their 2D representations. Selectivity parameters involved in chemical reactivity such as HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) atomic distribution and their energy diagram were predicted and used to calculate other related properties such as: HOMO -LUMO energy gap (E), electron affinity (E), ionization potential (I), electronegativity (χ), chemical hardness (η), global softness (σ), chemical potential (µ), global electrophilicity index (ω), according to Koopmans' theorem [47,48]. Their values are listed in Table 4, along with molecular volume, dipole moment and polarizability.…”

Section: Computed Quantum Chemical Parametersmentioning

confidence: 99%

Electrical Conductivities and Interactions in Binary Mixtures of Imidazolium-Based Ionic Liquids with Acetonitrile and Dimethyl Sulfoxide

Ciocîrlan¹,

Stefaniu²

2020

Rev. Chim.

View full text Add to dashboard Cite

This paper reports experimental electrical conductivities data of eight binary systems of four ionic liquids: 1-butyl-3-methylimidazolium tetrafluoroborate, [Bmim][BF4], 1-hexyl-3-methylimidazolium tetrafluoroborate, [Hmim][BF4], 1-butyl-3-methylimidazolium hexafluorophosphate, [Bmim][PF6] and 1-butyl-2,3-dimethyl-imidazolium tetrafluoroborate, [Bmmim][BF4] with the organic solvents dimethyl sulfoxide (DMSO) and acetonitrile (ACN) at atmospheric pressure and temperatures from 298.15 to 328.15 K. It was found that conductivities in the investigated ionic liquids follow the order: [Bmim][BF4] ] [Bmim][PF6] ][Bmmim][BF4] ] [Hmim][BF4]. Experimental results demonstrate that the binary mixtures possess higher electrical conductivity compared with pure components. Electrical conductivity data were correlated using Casteel�Amis and Arrhenius equations. The molar conductivity was derived from experimental data and fitted to Walden rule. The influence of the cation structure and anion type on the conductivity was discussed, which help understanding the intermolecular interactions in the binary systems. A deeper understanding of the transport behavior of ILs is given by means of density functional theory calculations (DFT)

show abstract

Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

Cited by 23 publications

References 21 publications

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2

Electrical Conductivities and Interactions in Binary Mixtures of Imidazolium-Based Ionic Liquids with Acetonitrile and Dimethyl Sulfoxide

Contact Info

Product

Resources

About