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Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study

Theoretical chemistry accounts, 2024-04, Vol.143 (4), Article 35

2024

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Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2

Structural chemistry, 2022-12, Vol.33 (6), p.2115-2125

2022

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Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (35), p.7597-7608

2019

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Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study

Structural chemistry, 2023-02, Vol.34 (1), p.181-192

2023

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Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10116-10122

2016

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Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study

Structural chemistry, 2024-02, Vol.35 (1), p.97-104

2024

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A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state

Journal of molecular modeling, 2019-12, Vol.25 (12), p.372-5, Article 372

2019

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Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation

Structural chemistry, 2021-04, Vol.32 (2), p.521-527

2021

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Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction

Structural chemistry, 2021-04, Vol.32 (2), p.581-589

2021

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Correction to “Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (12), p.2544-2544

2017

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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

Environmental science & technology, 2016-09, Vol.50 (18), p.10039-10046

2016

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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation

Chemosphere (Oxford), 2015-09, Vol.134, p.31-38

2015

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Hydrazinolysis of 3‑R‑[1,2,4]Triazino[2,3-c]quinazolin-2-ones. Synthetic and Theoretical Aspects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-03, Vol.118 (10), p.1895-1905

2014

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DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds

Chemosphere (Oxford), 2012-07, Vol.88 (5), p.635-643

2012

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Dimethyl Acetylenedicarboxylate in Reactions with Substituted 3‐(2‐aminophenyl)‐6‐R1‐1,2,4‐triazin‐5‐(2H)‐ones: Structure and Properties of the Products

Journal of heterocyclic chemistry, 2017-05, Vol.54 (3), p.2038-2042

2017

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Reactions of 2Н(4Н)-chromenes with dinucleophiles: one-step synthesis of 2-(1H-(bi)pyrazol-3-yl)- and 2-(1,4(5)-(benzo)diazepin-4-yl)phenols

Chemistry of heterocyclic compounds (New York, N.Y. 1965), 2018-09, Vol.54 (9), p.859-867

2018

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Interaction of 3-(2-Aminophenyl)-6-R1-1,2,4-triazin-5-ones with Acylating Reagents: An Efficient Method for Preparation of 6-Substituted 3-R1-2H-[1,2,4]triazino[2,3-c]quinazolin-2-ones

Journal of heterocyclic chemistry, 2016-05, Vol.53 (3), p.776-783

2016

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DFT Study on Tautomerism of Dihydro-2H-1,5-benzodiazepin-2-ones and Dihydro-2H-1,5-benzodiazepine-2-thiones

European Journal of Organic Chemistry, 2010-01, Vol.2010 (2), p.280-291

2010

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Comprehensive DFT and MP2 Level Investigations of Reaction of 2,3-Dihydro-1,5-benzodiazepine-2-thiones with Hydrazine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (42), p.11376-11381

2009

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Theoretical Study of Mechanism of 2,3-Dihydro-1,5-benzodiazepin-2-ones Hydrazinolysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (8), p.1475-1480

2009

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The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls

Journal of computational chemistry, 2007-03, Vol.28 (4), p.778-782

2007

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Use of dye aggregation phenomenon for spectrophotometric and SIA-LAV determination of bismuth(III) as a specific ion association complex between tetraiodobismuthate and Astra Phloxine

Journal of molecular structure, 2022-03, Vol.1251, p.132015, Article 132015

2022

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Novel xanthene push-pull chromophores and luminophores: Synthesis and study of their spectral properties

Tetrahedron, 2017-12, Vol.73 (51), p.7159-7168

2017

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A New Approach for Calculations of the Second-Order Magnetic Properties: Magnetic Susceptibility

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (22), p.4930-4933

2004

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Dimethyl Acetylenedicarboxylate in Reactions with Substituted 3‐(2‐aminophenyl)‐6‐R 1 ‐1,2,4‐triazin‐5‐(2 H )‐ones: Structure and Properties of the Products

Journal of heterocyclic chemistry, 2017-05, Vol.54 (3), p.2038-2042

2017

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Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study

Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2

Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation

Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study

Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study

Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study

A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state

Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation

Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction

Correction to “Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study”

In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation

Hydrazinolysis of 3‑R‑[1,2,4]Triazino[2,3-c]quinazolin-2-ones. Synthetic and Theoretical Aspects

DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds

Dimethyl Acetylenedicarboxylate in Reactions with Substituted 3‐(2‐aminophenyl)‐6‐R1‐1,2,4‐triazin‐5‐(2H)‐ones: Structure and Properties of the Products

Reactions of 2Н(4Н)-chromenes with dinucleophiles: one-step synthesis of 2-(1H-(bi)pyrazol-3-yl)- and 2-(1,4(5)-(benzo)diazepin-4-yl)phenols

Interaction of 3-(2-Aminophenyl)-6-R1-1,2,4-triazin-5-ones with Acylating Reagents: An Efficient Method for Preparation of 6-Substituted 3-R1-2H-[1,2,4]triazino[2,3-c]quinazolin-2-ones

DFT Study on Tautomerism of Dihydro-2H-1,5-benzodiazepin-2-ones and Dihydro-2H-1,5-benzodiazepine-2-thiones

Comprehensive DFT and MP2 Level Investigations of Reaction of 2,3-Dihydro-1,5-benzodiazepine-2-thiones with Hydrazine

Theoretical Study of Mechanism of 2,3-Dihydro-1,5-benzodiazepin-2-ones Hydrazinolysis

The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls

Use of dye aggregation phenomenon for spectrophotometric and SIA-LAV determination of bismuth(III) as a specific ion association complex between tetraiodobismuthate and Astra Phloxine

Novel xanthene push-pull chromophores and luminophores: Synthesis and study of their spectral properties

A New Approach for Calculations of the Second-Order Magnetic Properties: Magnetic Susceptibility

Dimethyl Acetylenedicarboxylate in Reactions with Substituted 3‐(2‐aminophenyl)‐6‐R 1 ‐1,2,4‐triazin‐5‐(2 H )‐ones: Structure and Properties of the Products

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