DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis

被引：45

作者：

Ullah, Zakir ^{[1
,2
]}

Mustafa, Bilal ^{[1
,2
]}

Kim, Hyun Jee ^{[1
,2
]}

Mary, Y. Sheena ^{[3
]}

Mary, Y. Shyma ^{[3
]}

Kwon, Hyung Wook ^{[1
,2
]}

机构：

[1] Incheon Natl Univ INU, Convergence Res Ctr Insect Vectors, Incheon, South Korea

[2] INU, Coll Life Sci & Bioengn, Dept Life Sci, Incheon, South Korea

[3] Thushara, Neethinagar 64, Kollam, Kerala, India

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2022年 / 357卷

关键词：

Coumarin Schiff base-ester; Coumarin liquid crystal; Thermotropic liquid crystal; Mesomorphic properties; BORON-NITRIDE; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; DRUG NANOCARRIERS; CAPPING AGENTS; NANOPARTICLES; SURFACE; ENERGIES; B12N12; AL;

D O I：

10.1016/j.molliq.2022.119076

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxa mide (OPC) adsorption onto four X12Y12 fullerene-like nanocages (X = Al/B; Y = N, P). We used bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, AIM, RDG, and density of states calculations to investigate the relaxed structures of the adsorbed OPC on each nanocage. The interaction of the nucleophilic part of OPC (as an electron-donating substance) with the electrophilic part of nanocages results in the development of a bond between OPC and nanocage. The adsorption energy of OPC was calculated to be -284.48, -126.82, -121.81, -359.86, and -116.10 kcal/mol upon interaction with fullerene (FC), AlNC, AlPC, BNC, and BPC. Finally, because of the large fluctuations in their bandgap boron-containing nanocages are calculated to be superior drug sensors to aluminum-containing nanocages.

引用

页数：11

共 66 条

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