ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE
نویسندگان
چکیده
Quinolines are aromatic compounds consisting of benzene rings with a pyridine heterocyclic system. In this study, the structure and orbital interactions methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate (MDQC) molecule, which is quinoline derivative, were analyzed. calculation using B3LYP/6-311++g(d,p) level, three conformers found in minimum energy state according to O=C-O-C dihedral angle scan. The difference (E+ZPV) between was calculated ca. 1.9 34.8 kJ mol-1, respectively. relative stability explained natural bond (NBO) method performed. Fock matrix equation donor acceptor pairs energies for NBO most stable conformer (MDQC-1). Dominant selected NBOs MDQC-1 at theory level plotted. molecular electrostatic potential (MEP) surfaces by DFT/B3LYP/6-311++g(d,p) drawn. charges MDQC-2
منابع مشابه
6-Chloro-2-methyl-4-phenyl-3-[1-phenyl-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]quinoline
In the title mol-ecule, C(29)H(22)ClN(3)S, the quinoline ring system, thio-phene ring and phenyl ring substituents are inclined at angles of 71.70 (7), 59.26 (9) and 81.61 (9)°, respectively, to the 4,5-dihydro-pyrazole ring. In the 4-phenyl-quinoline ring system, the phenyl ring makes a dihedral angle of 62.49 (7)° with mean plane of quinoline ring system. In the crystal structure, mol-ecules ...
متن کامل3-Ethyl-2-(ethylimino)-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate Ethyl Ester
An efficient procedure to obtain the new compound 1a from ethyl acetoacetate (2a), NBS and N,N′-diethylthiourea (4a) was reported. In comparison with the traditional method to synthesize its analogues, this efficient, catalyst-free, and one-pot synthetic method is facile. The work-up procedure is easy and gives the pure target compound under milder reaction conditions in a relatively high yield...
متن کامل2-(4-Chlorophenyl)-6-methyl-4-(3-methylphenyl)quinoline
In the title compound, C(23)H(18)ClN, the dihedral angles between the quinoline unit and the chloro-benzene and methyl-benzene rings are 2.57 (9) and 56.06 (9)°, respectively. The crystal structure is stabilized by π-π inter-actions [minimum ring centroid separation = 3.733 (2) Å].
متن کاملEthyl 5-(4-Bromophenyl)-4-methyl-1H-pyrrole- 2-carboxylate
This note describes a sequence converting an oxime-substituted pyrrolidine into a trisubstituted pyrrole structure. The synthetic route is based on a double chlorination of the pyrrolidine substrate followed by the base induced formation of both an imine and a nitrile oxide functionality. The latter reacts with an immobilized thiourea to yield an isothiocyanate which upon elimination generates ...
متن کاملEthyl 2-allylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
In the title compound, C(18)H(22)N(2)O(3)S, the pyrimidine ring is not planar. It adopts a half-chair conformation The crystal structure is characterized by classical N-H⋯O and C-H⋯O inter- and intra-molecular hydrogen bonds, respectively. The title compound exhibits a wide spectrum of biological activities.
متن کاملذخیره 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: Eskis?ehir teknik u?niversitesi bilim ve teknoloji dergisi b- teorik bilimler
سال: 2021
ISSN: ['2667-419X']
DOI: https://doi.org/10.20290/estubtdb.1015146