NDLI: Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: I. Structures of complexes in the ground electronic states and absorption spectra

Please wait, while we are loading the content...

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: I. Structures of complexes in the ground electronic states and absorption spectra

Deviation from the vavilov law in the short-wavelength band of an f-d transition upon excitation of the luminescence of Tb3+ ions in CaF2 and Tb2(SO4)3 · 8H2O crystals and boron glasses

Negative photoconductivity of ferrocenyl-containing oligomer films with a merocyanine dye

Third-order optical susceptibility of single-walled carbon nanotubes

Femtosecond pulse excitation of vibrational wave packets in chloroform: The effect of gold nanoparticles

High Energy Chemistry : Volume 45, Issue 2, March 2011

High Energy Chemistry : Volume 45, Issue 1, January 2011

High Energy Chemistry : Volume 44

High Energy Chemistry : Volume 43

High Energy Chemistry : Volume 42

High Energy Chemistry : Volume 41

High Energy Chemistry : Volume 40

High Energy Chemistry : Volume 39

High Energy Chemistry : Volume 38

High Energy Chemistry : Volume 37

High Energy Chemistry : Volume 36

High Energy Chemistry : Volume 35

High Energy Chemistry : Volume 34

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: I. Structures of complexes in the ground electronic states and absorption spectra

Content Provider	Springer Nature Link
Author	Safov, A. A. Bagaturyants, A. A. Sazhnikov, V. A. Alfimov, M. V.
Copyright Year	2011
Abstract	The interaction of 9-diphenylaminoacridine dye (indicator) with several small analyte molecules (methanol, acetonitrile, acetone, tetrahydrofuran, benzene, ammonia, formaldehyde, and acetaldehyde) has been theoretically studied in relation to the problem of the development of optical chemosensors based on organic dyes. The structures of the resulting complexes and the absorption spectra of 9-diphenylaminoacridine and its complexes with analytes were calculated using density functional theory (DFT) with the PBE0 functional and the 6-31G(d,p) basis set. It was demonstrated that complexes of two types with different mutual arrangements of molecules corresponding to the lateral and stacking structures can be formed for each analyte. The calculated absorption spectrum only weakly changes upon complex formation, which is in agreement with experimental data on the absorption spectra of 2,7-dimethyl-9-ditolylaminoacridine in solutions of corresponding solvents. The method for the calculation of excited states that was used in this work can be applied to the calculation of the fluorescence spectra of 9-diphenylaminoacridine complexes.
Starting Page	229
Ending Page	236
Page Count	8
File Format	PDF
ISSN	00181439
Journal	High Energy Chemistry
Volume Number	45
Issue Number	3
e-ISSN	16083148
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2011-05-24
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: II. Structures of complexes in the excited electronic states and emission spectra

Calculations of complexes of 9-diphenylaminoacridine fluorescent indicator with analyte molecules using density functional theory with dispersion correction

Electronic and optical response of functionalized Ru(II) complexes: joint theoretical and experimental study

Structures and binding energies of the (dibenzoylmethanato)boron difluoride complexes with aromatic hydrocarbons in the ground and excited states. Density functional theory calculations

First-principles study of electronic structure, absorption spectra, and thermodynamic properties of crystalline 1H-tetrazole and its substituted derivatives

Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in Its Ground and Excited Electronic States

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

The structures and electronic absorption spectra of substituted phenyldiacetylenes: experimental and theoretical studies

Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in its Ground and Excited Electronic States

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: I. Structures of complexes in the ground electronic states and absorption spectra

Similar Documents

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: II. Structures of complexes in the excited electronic states and emission spectra

Calculations of complexes of 9-diphenylaminoacridine fluorescent indicator with analyte molecules using density functional theory with dispersion correction

Electronic and optical response of functionalized Ru(II) complexes: joint theoretical and experimental study

Structures and binding energies of the (dibenzoylmethanato)boron difluoride complexes with aromatic hydrocarbons in the ground and excited states. Density functional theory calculations

First-principles study of electronic structure, absorption spectra, and thermodynamic properties of crystalline 1H-tetrazole and its substituted derivatives

Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in Its Ground and Excited Electronic States

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

The structures and electronic absorption spectra of substituted phenyldiacetylenes: experimental and theoretical studies

Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in its Ground and Excited Electronic States

Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules: I. Structures of complexes in the ground electronic states and absorption spectra