NDLI: Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

Content Provider	Springer Nature Link
Author	Krawczyk, Przemysław
Copyright Year	2015
Abstract	The absorption and emission spectra of three azo sulfonamide compounds in different solvents were investigated theoretically by using response functions combined with density functional theory (DFT), while the solvent effect on the structure and the electronic transitions was determined using the integral equation formalism for the polarizable continuum model (IEF-PCM). The results show that the applied different exchange-correlation functionals can reproduce the experimental values well. DFT calculations of the title compounds showed that the H-bond formed between the solute and solvent molecules is one of the major causes of the reversible solvatochromism observed in measured spectra. This is due to a better stabilization of the neutral form than the zwitterionic form in the polar protic solvents, which is characteristic of the hypsochromic shift. On the other hand, the molecules considered exhibit a monotonic behavior regarding the polarity of the low-lying excited state (Δμg–CT) as a function of the solvent polarity. This dependence occurs in the case of the positive solvatochromism and confirms the thesis regarding the H-bond solute–solvent interactions. Theoretically determined values of the two-photon cross section revealed that the (σ OF (2) ) shows similar trends with changes in λ abs, in contrast to 〈δ OF〉 values. In conclusion, the results demonstrate that the investigated molecules can be used successfully as fluorochromes in bioimaging.
Starting Page	1
Ending Page	18
Page Count	18
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	21
Issue Number	5
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2015-04-16
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density functional theory Electronic excited state Solvatochromism Two-photon absorption spectra Fluorescence spectra Fluorochrome Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

ORIGINAL PAPER Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes (2014)

Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study

Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium

Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives—new biological fluorescent probes

Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene

Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study

Nitroborazines as potential high energy materials: density functional theoretical calculations

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

Similar Documents

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

ORIGINAL PAPER Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes (2014)

Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study

Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium

Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives—new biological fluorescent probes

Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene

Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study

Nitroborazines as potential high energy materials: density functional theoretical calculations

Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes