Molecular structure and vibrational analysis of 2-(4-methoxyphenyl)-2, 3-dihydro-1H-perimidine using density functional theory
نویسندگان
چکیده
منابع مشابه
Molecular structure and vibrational spectra of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
The compound 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has been synthesized from chalcone. The molecular structure and vibrational spectra of the titled compound have been investigated by ab-initio (RHF and MP2) and Density Functional Theory (DFT) methods using different basis sets. Computed values have been analyzed and their characterization was made with the help of Gauss View...
متن کامل2-[2-(4-Methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
In the structure of title compound, C(22)H(20)O(2)N(2), the 11-membered benzodiazepine ring system adopts a distorted boat conformation. The benzene ring of this system forms dihedral angles of 89.69 (12) and 48.82 (12)° with those of the phenol and methoxy-phenyl substituents, respectively. The dihedral angle between the benzene rings is 49.61 (11)°. An intra-molecular O-H⋯N hydrogen bond gene...
متن کاملSynthesis and Crystal Structure of 3-(4-Methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
Synthesis of the title compound from 4-methoxyaniline was accomplished in three steps. The structure was supported by spectroscopic data and unambiguously confirmed by single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21 with unit cell dimensions a = 9.9349(8), b = 6.3377(5), c = 10.5783(10) Å, β = 97.752(3)°, V = 659.97(10) Å, Z = 2.
متن کاملThree-dimensional quantitative structure activity relationship approach series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5- Pyrroledione as antibacterial agents
The use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.This approach was utilized to explain the relationship of structure with biological activity ofantibacterial. For the development of new fungicides against, the quantitative structural–activityrelationship (QSAR) an...
متن کاملSYNTHESIS AND ANTIMICROBIAL ACTIVITY OF 3-(2’-n-BUTYLBENZOFURAN-3’-YL)-5-ARYL-4, 5-DIHYDRO-1H-PYRAZOLES.
3-(2’-n-butylbenzofuran-3’-yl)-5-aryl-4, 5-dihydro-1H-pyrazoles (4a-4k) have been synthesized. The synthesized products have been assayed for their antimicrobial activity against Gram+ve, Gram-ve bacteria and fungi. All the synthesized products were assigned with IR, 1HNMR, Mass Spectra, TLC, and elemental analysis. Some of the products showed moderate activi...
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: Journal of New Developments in Chemistry
سال: 2017
ISSN: 2377-2549
DOI: 10.14302/issn.2377-2549.jndc-17-1488