Thermochemical investigation of three 5-R-thio-1, 3, 4-thiadiazole derivatives: R= methyl, ethyl

ALR Silva, ACMO Lima, JM Gonçalves… - The Journal of Chemical …, 2025 - Elsevier
An experimental and computational thermochemical study is reported focus on the
relationship between the energetic properties, the structural characteristics and the inherent …

Synthetic routes and vibrational analysis of 5-(4-Chlorophenyl)-3H-pyrazol-3-one molecule: Raman, Infrared and DFT calculations

AM Abuelela, UA Soliman, GAM El-hagali… - Journal of Molecular …, 2021 - Elsevier
(4-Chlorophenyl)-3H-pyrazol-3-one (CPP) has been synthesized by the reaction of 2-
(piperidin-1-yl) acetamide, p-chlorobenzaldehyde and hydrazine hydrate. Structural …

An NMR and DFT investigation on the interconversion of 9-substituented-N 6 -hydrazone-8-azaadenine derivatives: proton migration or …

Q Fan, Y Wang, H Yan - Structural Chemistry, 2018 - Springer
A newly synthesized N 6-arylhydrazone-8-azaadenine derivatives (1) showed significant
differences in NMR spectra with previously synthesized analogues, specifically, the …

Computational studies, NMR, Raman and infrared spectral analysis of centrosymmetric (2Z, 4Z)-Hexa-2, 4-dienedinitrile

TA Mohamed, IA Shaaban, UA Soliman… - Journal of Theoretical …, 2019 - World Scientific
The Raman (50–3500 cm− 1) and infrared (200–3500 cm− 1) spectra of (2Z, 4Z)-Hexa-2, 4-
dienedinitrile (C6H4N2; cis, cis-HDDN) have been recorded. Initially, three conformers were …

DFT study of the infrared and Raman spectra of photochromic Fulgide; 3-Dicyclopropylmethylene-4-E-[1-(2, 5-dimethyl-3-furyl) ethylidene]-5-(4 …

AM Abuelela, FA Alodail, SS Al-Shihry, OV Prezhdo - Structural Chemistry, 2018 - Springer
The present work reports a theoretical study of vibrational signatures of the photochromic
molecular transformation between two photochromic heterocyclic isomers. Raman and …

Regioselective cyclization reaction of 2-imino-2H-chromene-3-carboxamide with triethyl phosphonoacetate; a combined spectral and computational studies

IA Shaaban, TE Ali, MA Assiri, AM Fouda… - Journal of Molecular …, 2020 - Elsevier
The regioselectivity for cyclization reaction of 2-imino-2H-chromene-3-carboxamide with
triethyl phosphonoacetate was investigated by means of quantum mechanical calculation …

New 1, 3, 4-thiadiazole compounds: synthesis, spectroscopic characterisation and theoretical analyses based on DFT calculations

MS Çavus, H Muğlu - Balıkesir Üniversitesi Fen Bilimleri Enstitüsü …, 2018 - dergipark.org.tr
Bu çalışmada, α-metil sinnamik asitten türetilen dört yeni 1, 3, 4-tiadiazol bileşiği
sentezlendi. Bileşiklerin yapısal özellikleri UV-Vis, FT-IR, 1H-NMR ve 13C-NMR …

Novel 1, 3, 4-thiadiazole compounds derived from 4-phenylbutyric acid: Synthesis, characterization and DFT studies

N Şener, M Gür - Balıkesir Üniversitesi Fen Bilimleri Enstitüsü …, 2018 - dergipark.org.tr
In this study; new 1, 3, 4-thiadiazole compounds were synthesized and their structural
characterization were carried out by using FT-IR, 1H-NMR, 13C-NMR spectroscopic …

Tiyadiazol Halkası İçeren ''5-(2-Kloro-6-Florobenziltiyo)-1, 3, 4-Tiyadiazol2-Amin''TekKristalinin Moleküler YapısınınDeneysel ve Teorik Yöntemlerle İncelenmesi

T Karakurt - Afyon Kocatepe Üniversitesi Fen Ve Mühendislik …, 2018 - dergipark.org.tr
In this work, a single crystal of 5-(2-chloro-6-fluorobenzylthio)-1, 3, 4-thiadiazol-2-
aminecontaining thiadiazole ring was synthesized. The structure of the synthesized crystal …

Spectral and computational studies on regioselective synthesis of 4-oxo-6-phenyl-2-selenoxo-1, 2, 3, 4-tetrahydropyrimidine-5-carbonitrile

IA Shaaban, MA Assiri, TE Ali, AM Fouda - Journal of Molecular Structure, 2020 - Elsevier
The nucleophilic addition reaction of selenourea (1) to each ethyl 2-cyano-3-phenylacrylate
(2) and 2-cyano-3-phenylacrylamide (3) was investigated. Three regioisomeric products (A …