MARC details
| 000 -LEADER |
|---|
| fixed length control field |
02250nam a22002777a 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
|---|
| control field |
ZW-GwMSU |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
|---|
| control field |
20250317085015.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
|---|
| fixed length control field |
250317b |||||||| |||| 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 |
Pandey, Bhawana |
| Relator term |
author |
| 245 10 - TITLE STATEMENT |
|---|
| Title |
Structures, bonding and reactivity of iron and manganese high-valent metal-oxo complexes : |
| Remainder of title |
a computational investigation / |
| Statement of responsibility, etc. |
created by Bhawana Pandey, Azaj Ansari, Nidhi Vyas and Gopalan Rajaraman |
| 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 2, |
| 520 3# - SUMMARY, ETC. |
|---|
| Summary, etc. |
Iron and manganese ions with terminal oxo and hydroxo ligands are discovered as key intermediates in several synthetic and biochemical catalytic cycles. Since many of these species possess vigorous catalytic abilities, they are extremely transient in nature and experiments which probe the structure and bonding on such elusive species are still rare. We present here comprehensive computational studies on eight iron and manganese oxo and hydroxo (FeIII/IV/V-O, FeIII-OH and MnIII/IV/V-O, MnIII-OH) species using dispersion corrected (B3LYP-D2) density functional method. By computing all the possible spin states for these eight species, we set out to determine the ground state S value of these species; and later on employing MO analysis, we have analysed the bonding aspects which contribute to the high reactivity of these species. Direct structural comparison to iron and manganese-oxo species are made and the observed similarity and differences among them are attributed to the intricate metal–oxygen bonding. By thoroughly probing the bonding in all these species, their reactivity towards common chemical reactions such as C–H activation and oxygen atom transfer are discussed. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
Electronic structures and bonding |
| Form subdivision |
DFT calculations |
| General subdivision |
High-valent iron and manganese |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Ansari, Azaj |
| Relator term |
co author |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Vyas, Nidhi |
| Relator term |
co author |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Rajaraman, Gopalan |
| Relator term |
co author |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| Uniform Resource Identifier |
https://doi.org/10.1007/s12039-015-0770-9 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
Library of Congress Classification |
| Koha item type |
Journal Article |