| 000 -LEADER |
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| fixed length control field |
a |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20221001110504.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
221001b xxu||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE |
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| Original cataloging agency |
AIKTC-KRRC |
| Transcribing agency |
AIKTC-KRRC |
| 100 ## - MAIN ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
18188 |
| Author |
Parimala, Babu, K. |
| 245 ## - TITLE STATEMENT |
|---|
| Title |
Vibrational spectral investigations, hybrid computational analysis, hirshfeld surface and molecular docking studies of 3-hydroxy-4-nitrobenzaldehyde |
| 250 ## - EDITION STATEMENT |
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| Volume, Issue number |
Vol.60(8), Aug |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
|---|
| Place of publication, distribution, etc. |
New Delhi |
| Name of publisher, distributor, etc. |
CSIR |
| Year |
2022 |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Pagination |
662-679p. |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
As part of this study, the vibrational properties of 3H4NB were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311++G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| 9 (RLIN) |
4642 |
| Topical term or geographic name entry element |
Humanities and Applied Sciences |
| 700 ## - ADDED ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
18189 |
| Co-Author |
Manimegalai, S. |
| 773 0# - HOST ITEM ENTRY |
|---|
| International Standard Serial Number |
0019-5596 |
| Place, publisher, and date of publication |
New Delhi CSIR-NISCAIR |
| Title |
Indian journal of pure & applied physics (IJPAP) |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| URL |
http://op.niscpr.res.in/index.php/IJPAP/article/view/63474 |
| Link text |
Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
|
| Koha item type |
Articles Abstract Database |
