DFT simulation, quantum chemical electronic structure, spectroscopic and structure–activity investigations of 2-benzothiazole acetonitrile

Arjunan, V.; Govindaraja, S. Thillai; Mohan, S.

doi:10.1016/j.saa.2014.02.187

Cited by 12 publications

(8 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, for the atom of carbon However, the number of a shell may only be integer (Kaminski, et al, 2001;Arjunan, et al, 2014;Gordon, et al, 2014), correspondingly, resonant temperatures for carbon 12 6 С in the "121×121" matrix will be on integer numbers to 4.49, i.e. 4 and 5: n resonance 1 =4, n resonance 2 =5.…”

Section: Discussionmentioning

confidence: 99%

“…It follows that for purposeful impact on petroleum components is necessary to choose an object of impact. In this regard, considerable interest, first of all, is quantum-chemical analysis of the relationship "carbon-carbon (C-C) and carbon-hydrogen (C-H)", which is conducted not at the molecular but at the atomic level (Mukhutdinov, et al, 2011;Alam and Ahmad, 2014;Arjunan, et al, 2014;Gordon, et al, 2014;Karlický, et al, 2014;Mahdizadeh and Goharshadi, 2014). This analysis is especially important in connection with the fact that thermal degradation, catalytic bead, and many other ways to impact on the oil feedstock are based on the excitation, rupture and formation of these bonds (Guilbert, et al, 2014;Kaminski, et al, 2001).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Quantum Energy Calculations of Technological Parameters of Electromagnetic Impact on Heavy Hydrocarbons

Кемалов¹,

Kemalov²,

Abdrafikova³

et al. 2015

MAS

View full text Add to dashboard Cite

According to modern conceptualizations oil forms complex dispersed system containing disperse phase formed of high molecular compounds: long-straight-chained hydrocarbons or asphaltene-resin compounds with high concentration of heteroelements and metals and dispersion media formed of hydrocarbons of less molecular weight. These days, along with traditional methods for oil treating, the new ones are appearing aimed at transforming of high molecular compounds into smaller ones. And the role of magnetic, electromagnetic, acoustic field's investigations on the properties of the oil is growing. For the proper impact on oil it is necessary to conduct deep investigations of the oil components structure changes. In this regard, considerable interest, first of all, is quantum-chemical analysis of the relationship "carbon-carbon (C-C) and carbon -hydrogen (C-H), which is conducted not at the molecular but at the atomic level. So the purpose of the work was to conduct the quantum energy calculations of the parameters of electromagnetic impact on heavy hydrocarbons. With the changes in temperature of the system, the vibration frequency of atomic bonds will be also changed. Consequently, in any attempt to impact on petroleum components with using external excitation sources, should be taken into account the temperature factor and must be established connection between the source of impact and temperature. In this paper additional opportunities to specify the resonant excitation temperature of oil and the relationship between temperature and frequency characteristics of the atoms and molecules were identified.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantum Energy Calculations of Technological Parameters of Electromagnetic Impact on Heavy Hydrocarbons

Кемалов¹,

Kemalov²,

Abdrafikova³

et al. 2015

MAS

View full text Add to dashboard Cite

show abstract

“…B3LYP [69] is one of the common GH reported to predict the NLO properties of molecules. [70] BHandHLYP is used as another GH (50 % HF). Four different RSH functionals are also utilised to calculate NLO properties.…”

Section: Methodsmentioning

confidence: 99%

“…For, TCF containing molecules, B3LYP [9,30] and CAM‐B3LYP are used by Chuangyang to predict structural and NLO properties‐ hyperpolarizabilities [52] respectively. B3LYP [69] is one of the common GH reported to predict the NLO properties of molecules [70] . BHandHLYP is used as another GH (50 % HF).…”

Section: Methodsmentioning

confidence: 99%

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

2020

View full text Add to dashboard Cite

We have designed ten molecules having “donor‐π‐acceptor system”. Coumarin and carbazole connected to tricyanofuran acceptor unit are selected to study their “ground state” structural and NLO properties. Six functionals with five solvents are used to obtain vertical excitation and hyperpolarizabilities. “Amplitude of sine‐shaped potential” decreases with increase in conjugation chain and solvent polarity. Frontier molecular orbital (FMO), molecular electrostatic potential (MEPS), bond length alteration (BLA), quinoid character (δr) showed intramolecular charge transfer (ICT). HOMO‐LUMO depends on donor strength and solvent environment. N‐Alkyl substituted donors showed red shifted vertical excitations, higher dipole moments and higher hyperpolarizabilities. Perturbation potential have correlation with BLA, quinoid character, hyperpolarizabilities and hyperhardness. Using DFT, NLO parameters such as‐(β0) and (γ) are calculated with six different functionals‐ including global hybrid (GH) and range separated hybrid (RSH) (B3LYP, BHandHLYP, CAM‐B3LYP, ωB97, ωB97X, and ωB97X‐D). Higher (β0) 213×10−30(esu) and (γ) 791×10−30(esu) obtained using B3LYP functional for NCou 1. Standard deviation and mean absolute error calculated to check usefulness of functional. DFT descriptors, chemical potential (μ), chemical hardness (η), electrophilicity index (ω) and hyperhardness are produced. DFT descriptors are correlated with calculated NLO parameters.

show abstract

“…This structure enables thiazole compounds to exhibit many unique properties and has broad potential applications in the field of materials. [ 17–19 ] At present, the research of thiazole compounds as emerging mailing materials have been applied to many fields such as dyes, [ 20–23 ] anti‐corrosion materials, [ 24–26 ] nonlinear optical materials, [ 27–30 ] and optoelectronic materials. [ 31,32 ] The application and development of thiazole compounds has aroused widespread interest.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents

Liu

Wang

et al. 2022

J of Physical Organic Chem

View full text Add to dashboard Cite

The excited state intramolecular proton transfer (ESIPT) processes of 3-(benzo [d]-thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde (BTHMB) in four kinds of solvents were studied using density functional theory (DFT) and timedependent DFT (TDDFT) method. As the solvent dielectric constant decreases, the strength of hydrogen bonds (H-bonds) in the excited state decreases. After photoexciation, the electron density rearrangement could be affected by the solvents, while the degree of charge transfer and the hydrogen bond interaction in the excited state became lower as the solvent dielectric constant decreased. The potential energy curves displayed the complete process of ESIPT, indicating that the ESIPT process of BTHMB was affected by the solvent polarity. When the solvent dielectric constant decreased, the tendency of proton transfer followed the trend: acetonitrile (ACN) > dichloromethane (DCM) > chloroform (CHCl 3 ) > 1,4-dioxane (DOX). Therefore, the ESIPT process was affected by the solvent polarity and became more difficult to occur as the solvent dielectric constant decreased. K E Y W O R D Sexcited state intramolecular proton transfer, hydrogen bond, potential energy curves, solvent polarity

show abstract

DFT simulation, quantum chemical electronic structure, spectroscopic and structure–activity investigations of 2-benzothiazole acetonitrile

Cited by 12 publications

References 43 publications

Quantum Energy Calculations of Technological Parameters of Electromagnetic Impact on Heavy Hydrocarbons

Quantum Energy Calculations of Technological Parameters of Electromagnetic Impact on Heavy Hydrocarbons

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents

Contact Info

Product

Resources

About