| 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 |
20220721154821.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
190101b 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 |
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| 9 (RLIN) |
7357 |
| Author |
Devi, Poornima |
| 245 ## - TITLE STATEMENT |
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| Title |
Spectroscopic analysis, first order hyperpolarizability, NBO, HOMO and LUMO analysis of 5-oxo-1-phenylpyrrolidine-3-carboxylic acid: Experimental and theoretical approach |
| 250 ## - EDITION STATEMENT |
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| Volume, Issue number |
Vol. 56(10), October |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
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| Place of publication, distribution, etc. |
New Delhi |
| Year |
2018 |
| Name of publisher, distributor, etc. |
CSIR |
| 300 ## - PHYSICAL DESCRIPTION |
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| Pagination |
814-829 |
| 520 ## - SUMMARY, ETC. |
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| Summary, etc. |
5-oxo-1-phenylpyrrolidine-3-carboxylic acid has been synthesized and characterized by using single-crystal X-ray diffraction, FT-IR, 1HNMR, 13CNMR, UV-Visible spectroscopy and computational methods. The structure has been discussed and studied using density functional theory (DFT) at the theory level Becke3–Lee–Yang–Parr (B3LYP) functional and 6-31G (d, p) as basis set. The structural and thermodynamic parameters, electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η) and maximum amount of electronic charge transfer (∆Nmax) have been examined for this compound. Hyperconjugative interactions have been studied with the help of natural bond orbital analysis. Electric dipole moment, polarizability and first static hyperpolarizability values have been calculated. The correlation between experimental and theoretical proton and carbon NMR spectroscopic values has also been discussed. The experimental results are in good correlation with theoretical values. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| 9 (RLIN) |
4642 |
| Topical term or geographic name entry element |
Humanities and Applied Sciences |
| 700 ## - ADDED ENTRY--PERSONAL NAME |
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| 9 (RLIN) |
7358 |
| Co-Author |
Fatma, Shaheen |
| 700 ## - ADDED ENTRY--PERSONAL NAME |
|---|
| 9 (RLIN) |
7359 |
| Co-Author |
Parveen, Huda |
| 773 0# - HOST ITEM ENTRY |
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| 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 |
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| Link text |
Click here |
| URL |
http://nopr.niscair.res.in/handle/123456789/45242 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
|
| Koha item type |
Articles Abstract Database |
