Ab initio electronic circular dichroism and optical rotatory dispersion: From organic molecules to transition metal complexes

Jochen Autschbach

doi:10.1002/9781118120187.ch21

Ab initio electronic circular dichroism and optical rotatory dispersion: From organic molecules to transition metal complexes

Jochen Autschbach

Chemistry

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

47 Scopus citations

Abstract

This chapter contains sections titled: • Introduction • Calculating ECD and ORD Starting from First Principles • ECD and ORD Calculations for Organic Molecules • Metal Complexes and Metal Clusters • Concluding Remarks • Acknowledgments • References.

Original language	English
Title of host publication	Comprehensive Chiroptical Spectroscopy
Subtitle of host publication	Instrumentation, Methodologies, and Theoretical Simulations
Publisher	wiley
Pages	593-642
Number of pages	50
ISBN (Electronic)	9781118120156
ISBN (Print)	9781118012932
DOIs	https://doi.org/10.1002/9781118120187.ch21
State	Published - Jan 1 2011

Keywords

Ab initio electronic CD
Optical rotatory dispersion
Organic
To transition metal complexes

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10.1002/9781118120187.ch21

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title = "Ab initio electronic circular dichroism and optical rotatory dispersion: From organic molecules to transition metal complexes",

abstract = "This chapter contains sections titled: • Introduction • Calculating ECD and ORD Starting from First Principles • ECD and ORD Calculations for Organic Molecules • Metal Complexes and Metal Clusters • Concluding Remarks • Acknowledgments • References.",

keywords = "Ab initio electronic CD, Optical rotatory dispersion, Organic, To transition metal complexes",

author = "Jochen Autschbach",

note = "Publisher Copyright: {\textcopyright} 2012 John Wiley \& Sons, Inc.",

year = "2011",

month = jan,

day = "1",

doi = "10.1002/9781118120187.ch21",

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AU - Autschbach, Jochen

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N2 - This chapter contains sections titled: • Introduction • Calculating ECD and ORD Starting from First Principles • ECD and ORD Calculations for Organic Molecules • Metal Complexes and Metal Clusters • Concluding Remarks • Acknowledgments • References.

AB - This chapter contains sections titled: • Introduction • Calculating ECD and ORD Starting from First Principles • ECD and ORD Calculations for Organic Molecules • Metal Complexes and Metal Clusters • Concluding Remarks • Acknowledgments • References.

KW - Ab initio electronic CD

KW - Optical rotatory dispersion

KW - Organic

KW - To transition metal complexes

UR - https://www.scopus.com/pages/publications/84869397802

U2 - 10.1002/9781118120187.ch21

DO - 10.1002/9781118120187.ch21

M3 - Chapter

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SP - 593

EP - 642

BT - Comprehensive Chiroptical Spectroscopy

PB - wiley

ER -

Ab initio electronic circular dichroism and optical rotatory dispersion: From organic molecules to transition metal complexes

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Keywords

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