MARC details
| 000 -LEADER |
|---|
| fixed length control field |
02649nam a22002777a 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 |
20250320082945.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
|---|
| fixed length control field |
250320b |||||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER |
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| International Standard Serial Number |
09743626 |
| 040 ## - CATALOGING SOURCE |
|---|
| Original cataloging agency |
MSU |
| Language of cataloging |
English |
| Transcribing agency |
MSU |
| Description conventions |
rda |
| 050 00 - LIBRARY OF CONGRESS CALL NUMBER |
|---|
| Classification number |
QD31 JOU |
| 100 1# - MAIN ENTRY--PERSONAL NAME |
|---|
| Personal name |
Soliman, Saied M. |
| Relator term |
author |
| 245 10 - TITLE STATEMENT |
|---|
| Title |
Molecular structure and DFT investigations on new cobalt(II) chloride complex with superbase guanidine type ligand / |
| Statement of responsibility, etc. |
created by Saied M. Soliman, Morsy A. M. Abu-Youssef, Jörg Albering and Ayman El-Faham |
| 264 1# - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE |
|---|
| Place of production, publication, distribution, manufacture |
Bangalore : |
| Name of producer, publisher, distributor, manufacturer |
Springer, |
| Date of production, publication, distribution, manufacture, or copyright notice |
2015. |
| 336 ## - CONTENT TYPE |
|---|
| Source |
rdacontent |
| Content type term |
text |
| Content type code |
txt |
| 337 ## - MEDIA TYPE |
|---|
| Source |
rdamedia |
| Media type term |
unmediated |
| Media type code |
n |
| 338 ## - CARRIER TYPE |
|---|
| Source |
rdacarrier |
| Carrier type term |
volume |
| Carrier type code |
nc |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE |
|---|
| Title |
Journal of chemical sciences |
| Volume/sequential designation |
Volume 127, number 12, |
| 520 3# - SUMMARY, ETC. |
|---|
| Summary, etc. |
The new [Co(btmgn)Cl 2] complex and the 1,8-bis(tetramethylguanidino)naphthalene (btmgn) ligand were synthesized and characterized. The X-ray single crystal investigation showed distorted tetrahedral geometry around the Co(II) ion. The geometry of the btmgn and [Co(btmgn)Cl 2] complex was optimized using the B3LYP/6–311G(d,p) method. The calculated geometric parameters at the optimized structure of the [Co(btmgn)Cl 2] complex showed good agreement with our reported X-ray structure. The two tetramethylguanidino groups are in a cis-type position to the naphthalene ring plane both in the free and coordinated btmgn. The large red shift of the υ C=N mode upon coordination indicates the strong ligand–metal interactions. The calculated natural charges using natural bond orbital (NBO) analysis at the two coordinated Cl-atoms are not equivalent. Also the two LP(4)Cl →LP*(3)Co intramolecular charge transfer interaction energies (E (2)) are 29.00 and 39.17 kcal/mol, respectively. The two Co-Cl bonds are not equivalent where the longer Co-Cl bond has more electronegative chlorine atom than the shorter one. Molecular electrostatic potential (MEP) study of the btmgn ligand showed that the N4 and N7 atoms are the most reactive nucleophilic centers for the coordination with the Co 2+ ion. The [Co(btmgn)Cl 2] complex has higher polarizability (α 0), first hyperpolarizability (β 0) and lower energy gap (ΔE) than the free ligand. The TD-DFT calculations predicted the transition bands at 337.2 nm (f =0.2299, H →L) and 342.6 nm (f =0.1465, H-2/H →L) for the btmgn and [Co(btmgn)Cl 2], respectively. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
Guanidine |
| Form subdivision |
Superbases |
| General subdivision |
Cobalt(II) |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Abu-Youssef, Morsy A. M. |
| Relator term |
co author |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Albering, Jörg |
| Relator term |
co author |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
El-Faham, Ayman |
| Relator term |
co author |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| Uniform Resource Identifier |
https://doi.org/10.1007/s12039-015-0976-x |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
Library of Congress Classification |
| Koha item type |
Journal Article |