Solid State Effects in 4,6-Dichloropyrimidine Studied by 35Cl-NQR Spectroscopy and ab initio Calculations
نویسندگان
چکیده
منابع مشابه
Solid State Effects in 4,6-Dichloropyrimidine Studied by Cl-NQR Spectroscopy and ab initio Calculations
Pyrimidine and its derivatives belong to the compounds of key importance in organic chemistry. Many of the derivatives which show biological activity have been synthesised, with applications including antibiotics and antihypertensive agents. One of the well known pyrimidine derivatives, 4,6-dichloropirymidine (Fig. 1), was investigated using C1-NQR spectroscopy by Bray et al. [1,2] and Sastry e...
متن کاملAntimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)
“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...
متن کاملStudy of Dehydrogenation of Pressure-induced NaBH4 Structures Using Calculated NQCC Parameters
Nuclear quadrupole resonance (NQR) spectroscopy is an accurate method for determination of electric charge distribution around quadrupolar nuclei. Using ab initio computational methods, it is possible to calculate the Nuclear Quadrupole Coupling Constants (NQCCs) with high accuracy and obtain the useful structural information by using these parameters. Sodium Borohydride, NaBH4, is a metal hydr...
متن کاملCyeloaddition Reactions Between C30 and Huta- 1,3 -diene An ab initio Study
Cycloaddition reaction between C30 and hula-I, 3-diene was studied within the Snimework of AM I (RHF)level. The reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.Thermodynamics parameters and stability energy and innsation state are evaluated in thre...
متن کاملA Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes
The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...
متن کامل