Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide
نویسندگان
چکیده مقاله:
Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability and Hyper-Polarizability. The electronic properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are described with the help of HOMO, LUMO composition. The UV spectra suggest that a strong excitation line occurs at 2.03 eV (160 nm) due to H-2→LUMO (30%). NBO analysis shows that hyper conjugative interaction energy has higher value during LP→ π*, π→ π* transitions. Several biological activities are calculated by PASS software. Docking of the molecule is performed with 5P4Q protein and FF score is -1051.65A.U.
منابع مشابه
1-Benzyl-N-methyl-1H-pyrrole-2-carboxamide
The asymmetric unit of the title compound, C(13)H(14)N(2)O, contains two independent mol-ecules, which differ in the twist of the phenyl ring: the N(pyrrole)-C(H(2))-C-C torsion angles are -73.0 (3) and 17.1 (3)°. In the crystal structure, mol-ecules are linked through N-H⋯O hydrogen bonds into chains extending along the a axis.
متن کاملTD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
متن کاملA second monoclinic polymorph of 1-benzyl-N-methyl-1H-pyrrole-2-carboxamide
In the title compound, C(13)H(14)N(2)O, the N(pyrrole)-C(H(2))-C-C torsion angle is -7.7 (3)° and the dihedral angle between the pyrrole and benzene rings is 83.6 (2)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains extending along the c axis. We have previously reported another polymorphic form of this title compound, which has the same space group with di...
متن کاملEthyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
The molecule of the title compound, C(10)H(13)NO(3), is approximately planar. A network of N-H⋯O and weak C-H⋯O hydrogen bonds helps to consolidate the crystal structure.
متن کاملN-Nitro-1H-pyrrole-2-carboxamide
In the title compound, C(5)H(5)N(3)O(3), the nitro group is twisted with respect to the amide group, with C-N-N-O torsion angles of 29.0 (2) and -153.66 (14)°. In the crystal, mol-ecules are linked through inter-molecular N-H⋯O and C-H⋯O hydrogen bonds, forming supra-molecular chains along the a axis. These chains stack in parallel and form distinct layer motifs in the (001) plane.
متن کامل4-(2,3-Dimethoxyphenyl)-1H-pyrrole-3-carbonitrile
The asymmetric unit of the title compound, C(13)H(12)N(2)O(2), obtained in a search for analogs of the fungicide fludioxonil [systematic name: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile], contains two independent mol-ecules, A and B. The benzene and pyrrole rings are inclined to each other at 38.5 (1) and 29.3 (1)° in mol-ecules A and B, respectively. In the crystal, bifurc...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ذخیره در منابع من قبلا به منابع من ذحیره شده{@ msg_add @}
عنوان ژورنال
دوره 39 شماره 1
صفحات 233- 242
تاریخ انتشار 2020-02-01
با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.
کلمات کلیدی
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023