Spectroscopic characterization of 1-[3-(1 H -imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations
In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...
متن کاملAb Initio Study of Conformational and Configurational Properties of 1, 3- Diazacyclohepta-1, 2-diene and 1, 3-Diazacycloocta-1, 2-diene
Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). The C2 symmetric twist-chair (2-TC)conformation of 2 is calculated to be 7.4 kJ...
متن کاملquantum chemical modeling of 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: molecular structure, nmr, fmo, mep and nbo analysis based on dft calculations
in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...
متن کاملarchitecture and engineering of nanoscale sculptured thin films and determination of their properties
چکیده ندارد.
15 صفحه اولsome properties of fuzzy hilbert spaces and norm of operators
in this thesis, at first we investigate the bounded inverse theorem on fuzzy normed linear spaces and study the set of all compact operators on these spaces. then we introduce the notions of fuzzy boundedness and investigate a new norm operators and the relationship between continuity and boundedness. and, we show that the space of all fuzzy bounded operators is complete. finally, we define...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Structure
سال: 2017
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2016.09.063