ACTIVE SITES ON MOLYBDATE SURFACES, MECHANISTIC CONSIDERATIONS FOR SELECTIVE OXIDATION, AND AMMOXIDATION OF PROPENE.

Janet N. Allison; William A. Goddard

ACTIVE SITES ON MOLYBDATE SURFACES, MECHANISTIC CONSIDERATIONS FOR SELECTIVE OXIDATION, AND AMMOXIDATION OF PROPENE.

Janet N. Allison
, William A. Goddard

California Institute of Technology

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

In order to establish the thermochemistry and detailed mechanistic steps involved in oxidation and ammoxidation reactions, quantum chemical calculations (generalized valence bond and configuration interaction), have been performed ab initio. These studies indicate a special importance of multiple surface dioxo Mo sites (possessing two Mo-O double bonds and hence spectator oxo groups) arranged together so as to provide the means for promoting the sequence of transformations.

Original language	English
Title of host publication	ACS Symposium Series
Publisher	ACS
Pages	23-36
Number of pages	14
ISBN (Print)	0841209154
Publication status	Published - 1 Jan 1985
Externally published	Yes

Publication series

Name	ACS Symposium Series
ISSN (Print)	0097-6156

Cite this

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title = "ACTIVE SITES ON MOLYBDATE SURFACES, MECHANISTIC CONSIDERATIONS FOR SELECTIVE OXIDATION, AND AMMOXIDATION OF PROPENE.",

abstract = "In order to establish the thermochemistry and detailed mechanistic steps involved in oxidation and ammoxidation reactions, quantum chemical calculations (generalized valence bond and configuration interaction), have been performed ab initio. These studies indicate a special importance of multiple surface dioxo Mo sites (possessing two Mo-O double bonds and hence spectator oxo groups) arranged together so as to provide the means for promoting the sequence of transformations.",

author = "Allison, \{Janet N.\} and Goddard, \{William A.\}",

year = "1985",

month = jan,

day = "1",

language = "English",

isbn = "0841209154",

series = "ACS Symposium Series",

publisher = "ACS",

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booktitle = "ACS Symposium Series",

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T1 - ACTIVE SITES ON MOLYBDATE SURFACES, MECHANISTIC CONSIDERATIONS FOR SELECTIVE OXIDATION, AND AMMOXIDATION OF PROPENE.

AU - Allison, Janet N.

AU - Goddard, William A.

PY - 1985/1/1

Y1 - 1985/1/1

N2 - In order to establish the thermochemistry and detailed mechanistic steps involved in oxidation and ammoxidation reactions, quantum chemical calculations (generalized valence bond and configuration interaction), have been performed ab initio. These studies indicate a special importance of multiple surface dioxo Mo sites (possessing two Mo-O double bonds and hence spectator oxo groups) arranged together so as to provide the means for promoting the sequence of transformations.

AB - In order to establish the thermochemistry and detailed mechanistic steps involved in oxidation and ammoxidation reactions, quantum chemical calculations (generalized valence bond and configuration interaction), have been performed ab initio. These studies indicate a special importance of multiple surface dioxo Mo sites (possessing two Mo-O double bonds and hence spectator oxo groups) arranged together so as to provide the means for promoting the sequence of transformations.

UR - https://www.scopus.com/pages/publications/0021898087

M3 - Conference contribution

AN - SCOPUS:0021898087

SN - 0841209154

T3 - ACS Symposium Series

SP - 23

EP - 36

BT - ACS Symposium Series

PB - ACS

ER -

ACTIVE SITES ON MOLYBDATE SURFACES, MECHANISTIC CONSIDERATIONS FOR SELECTIVE OXIDATION, AND AMMOXIDATION OF PROPENE.

Abstract

Publication series

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