NDLI: Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Content Provider	Springer Nature Link
Author	Zhang, Jiazuo Zhao, Guangyan Li, Ruizhou Hou, Dongyu
Copyright Year	2011
Abstract	Time-dependent density functional theory (TDDFT) method has been carried out to investigate excited-state hydrogen-bonding dynamics between 2-hydroxybenzonitrile (o-cyanophenol) and carbon monoxide. We have demonstrated that intermolecular hydrogen bond between 2-hydroxybenzonitrile (o-cyanophenol) and C=O group are significantly strengthened in the electronically excited state by theoretically monitoring the changes of the bond lengths of hydrogen bonds and hydrogen-bonding groups in different electronic states. In this study, we firstly analyze frontier molecular orbitals (MOs). Our results are consistent with the intermolecular hydrogen bond strengthening in the electronically excited state of Coumarin 102 in alcoholic solvents, which has been demonstrated for the first time by Zhao and Han. Moreover, the calculated electronic excitation energies of the hydrogen bonding C=O and O–H groups are markedly red-shifted upon photoexcitation, which illustrates the hydrogen bonds strengthen in the electronically excited state again. And the geometric structures in both ground state and the S$_{1}$ state of this hydrogen-bonded complex are calculated using the density functional theory (DFT) and TDDFT methods, respectively.
Starting Page	501
Ending Page	511
Page Count	11
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	22
Issue Number	3
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2011-09-18
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Hydrogen bonding dynamics Excited state TDDFT Strengthening Inorganic Chemistry Physical Chemistry Catalysis
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Excited-State Hydrogen Bonding Dynamics of Hydrogen-Bonded Clusters Formed by of Coumarin Derivatives in Aqueous Solution: A Time-Dependent Density Functional Theory Study

A Theoretical Study on Electronically Excited States of the Hydrogen-Bonded Clusters for Fluorenone and Fluorenone Derivatives in Methanol Solvent

Influence of Hydrogen Bonding and Polarity on the Spectral Properties of 4-Aminophthalimide Clusters Formed with Triethylamine and Dimethyl Sulfoxide in Solution

Time-Dependent Density Functional Theory Study on Electronic Excited-State Hydrogen Bonding of Benzonitrile in Methanol Solution

Time-Dependent Density Functional Theory Study on Excited-State Hydrogen Bonding Dynamics of Acetic Acid Hydrates

TD-DFT Study on the Excited-State Hydrogen Bonding of the p-Cresol–NH$_{3}$–H$_{2}$O Complex

Time-Dependent Density Functional Theory Study on Hydrogen and Dihydrogen Bonding in Electronically Excited State of 2-Pyridone–Borane–Trimethylamine Cluster

Ozone–Water Interaction Revisited Through [(O$_{3}$)$_{m}$···(H$_{2}$O)$_{n}$] Clusters

Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid

Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Similar Documents

Excited-State Hydrogen Bonding Dynamics of Hydrogen-Bonded Clusters Formed by of Coumarin Derivatives in Aqueous Solution: A Time-Dependent Density Functional Theory Study

A Theoretical Study on Electronically Excited States of the Hydrogen-Bonded Clusters for Fluorenone and Fluorenone Derivatives in Methanol Solvent

Influence of Hydrogen Bonding and Polarity on the Spectral Properties of 4-Aminophthalimide Clusters Formed with Triethylamine and Dimethyl Sulfoxide in Solution

Time-Dependent Density Functional Theory Study on Electronic Excited-State Hydrogen Bonding of Benzonitrile in Methanol Solution

Time-Dependent Density Functional Theory Study on Excited-State Hydrogen Bonding Dynamics of Acetic Acid Hydrates

TD-DFT Study on the Excited-State Hydrogen Bonding of the p-Cresol–NH$_{3}$–H$_{2}$O Complex

Time-Dependent Density Functional Theory Study on Hydrogen and Dihydrogen Bonding in Electronically Excited State of 2-Pyridone–Borane–Trimethylamine Cluster

Ozone–Water Interaction Revisited Through [(O$_{3}$)$_{m}$···(H$_{2}$O)$_{n}$] Clusters

Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid

Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide