MARC details
| 000 -LEADER |
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| fixed length control field |
01974nam a22002537a 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
ZW-GwMSU |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20250319114651.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
250319b |||||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER |
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| International Standard Serial Number |
09743626 |
| 040 ## - CATALOGING SOURCE |
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| Original cataloging agency |
MSU |
| Language of cataloging |
English |
| Transcribing agency |
MSU |
| Description conventions |
rda |
| 050 00 - LIBRARY OF CONGRESS CALL NUMBER |
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| Classification number |
QD31 JOU |
| 100 1# - MAIN ENTRY--PERSONAL NAME |
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| Personal name |
Kaur, Damanjit |
| Relator term |
author |
| 245 10 - TITLE STATEMENT |
|---|
| Title |
Theoretical characterization of hydrogen bonding interactions between RCHO (R = H, CN, CF3, OCH3, NH2) and HOR′(R′ = H, Cl, CH3, NH2, C(O)H, C6H5) / |
| Statement of responsibility, etc. |
created by Damanjit Kaur and Rajinder Kaur |
| 264 1# - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE |
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| Place of production, publication, distribution, manufacture |
Bangalore : |
| Name of producer, publisher, distributor, manufacturer |
Sprinter, |
| Date of production, publication, distribution, manufacture, or copyright notice |
2015. |
| 336 ## - CONTENT TYPE |
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| Source |
rdacontent |
| Content type term |
text |
| Content type code |
txt |
| 337 ## - MEDIA TYPE |
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| Source |
rdamedia |
| Media type term |
unmediated |
| Media type code |
n |
| 338 ## - CARRIER TYPE |
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| Source |
rdacarrier |
| Carrier type term |
volume |
| Carrier type code |
nc |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE |
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| Title |
Journal of chemical sciences |
| Volume/sequential designation |
Volume 127, number 7, |
| 520 3# - SUMMARY, ETC. |
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| Summary, etc. |
In this work, density functional theory and ab initio molecular orbital calculations were used to investigate the hydrogen bonded complexes of type RCHO ⋯HOR′ (R = H, CN, CF 3, OCH 3, NH 2, R′ H, Cl, CH 3, NH 2, C(O)H, C 6H 5) employing 6-31 ++g** and cc-pVTZ basis sets. Thus, the present work considers how the substituents at both the hydrogen bond donor and acceptor affect the hydrogen bond strength. From the analysis, it is reflected that presence of –OCH 3 and –NH 2 substituents at RCHO greatly strengthen the stabilization energies, while –CN and –CF 3 decrease the same with respect to HCHO as hydrogen bond acceptor. The highest stabilization results in case of (H 2N)CHO as hydrogen bond acceptor. The variation of the substituents at –OH functional group also influences the strength of hydrogen bond; nearly all the substituents increase the stabilization energy relative to HOH. The analysis of geometrical parameters; proton affinities, charge transfer, electron delocalization studies have been carried out. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
Hydrogen bond |
| Form subdivision |
Carbonyl |
| General subdivision |
Substituent effect |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Kaur, Rajinder |
| Relator term |
co author |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
https://doi.org/10.1007/s12039-015-0885-z |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Library of Congress Classification |
| Koha item type |
Journal Article |