NDLI: Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

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

Magnetic interactions and electronic structure of $$\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}$$ system: An ab-initio calculation

Electronic structure and optical properties of prominent phases of $$\hbox {TiO}_{2}$$ : First-principles study

Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal

The effects of different possible modes of uniaxial strain on the tunability of electronic and band structures in $$\text {MoS}_2$$ monolayer nanosheet via first-principles density functional theory

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

Structural and optical characteristics of Ce, Nd, Gd, and Dy-doped $$\hbox {Al}_{2}\hbox {O}_{3}$$ thin films

Quantum chemical computation by DFT application of NLO molecule 2-aminopyridinium p-toluenesulphonate

Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

Content Provider	Springer Nature Link
Author	Mishra, Devendra P Srivastava, Anchal Shukla, R K
Copyright Year	2017
Abstract	This paper describes the spectroscopic ( $$^1\hbox {H}$$ and $$^{13}\hbox {C}$$ NMR, FT-IR and UV–Visible), chemical, nonlinear optical and thermodynamic properties of D-Myo-Inositol using quantum chemical technique and its experimental verification. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with $$6\text {-}311{+}{+}\hbox {G}$$ (d,p) basis set. It was found that the optimized parameters thus obtained are almost in agreement with the experimental ones. A detailed interpretation of the infrared spectra of D-Myo-Inositol is also reported in the present work. After optimization, the proton and carbon NMR chemical shifts of the studied compound are calculated using GIAO and $$6\text {-}311{+}{+}\hbox {G}$$ (d,p) basis set. The search of organic materials with improved charge transfer properties requires precise quantum chemical calculations of space-charge density distribution, state and transition dipole moments and HOMO–LUMO states. The nature of the transitions in the observed UV–Visible spectrum of the compound has been studied by the time-dependent density functional theory (TD-DFT). The global reactivity descriptors like chemical potential, electronegativity, hardness, softness and electrophilicity index, have been calculated using DFT. The thermodynamic calculation related to the title compound was also performed at B3LYP $$/$$ $$6\text {-}311{+}{+}\hbox {G}$$ (d,p) level of theory. The standard statistical thermodynamic functions like heat capacity at constant pressure, entropy and enthalpy change were obtained from the theoretical harmonic frequencies of the optimized molecule. It is observed that the values of heat capacity, entropy and enthalpy increase with increase in temperature from 100 to 1000 K, which is attributed to the enhancement of molecular vibration with the increase in temperature.
Starting Page	1
Ending Page	4
Page Count	4
File Format	PDF
ISSN	03044289
Journal	Pramana
Volume Number	89
Issue Number	1
e-ISSN	09737111
Language	English
Publisher	Springer India
Publisher Date	2017-06-20
Publisher Place	New Delhi
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	FT-IR NMR density functional theory D-Myo-Inositol Physics Astronomy, Observations and Techniques Astrophysics and Astroparticles
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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

Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt

Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy

Investigations On Some Medicinal Plants Using Ft Ir Uv Vis Spectroscopic Techniques And Density Functional Theory

Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

Synthesis, structural, and spectroscopic (FT-IR, NMR, and UV) Characterization of 1-(Cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole by experimental techniques and quantum chemical calculations

FT IR FT RAMAN UV Vis and NMR SPECTRA AND QUANTUM CHEMICAL STUDIES ON SOME PHARMACEUTICAL MATERIALS

Structural And Spectroscopic Ft Ir Ft Raman Nmr Uvvisible Investigation On Certain Bio Active Molecules Using Quantum Computational Methods

Study of molecular structure and assignments of fundamental modes of 2-ethylpyridine-4-carbothioamide by density functional methods

Quantum chemical computation by DFT application of NLO molecule 2-aminopyridinium p-toluenesulphonate

Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

Similar Documents

Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt

Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy

Investigations On Some Medicinal Plants Using Ft Ir Uv Vis Spectroscopic Techniques And Density Functional Theory

Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

Synthesis, structural, and spectroscopic (FT-IR, NMR, and UV) Characterization of 1-(Cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole by experimental techniques and quantum chemical calculations

FT IR FT RAMAN UV Vis and NMR SPECTRA AND QUANTUM CHEMICAL STUDIES ON SOME PHARMACEUTICAL MATERIALS

Structural And Spectroscopic Ft Ir Ft Raman Nmr Uvvisible Investigation On Certain Bio Active Molecules Using Quantum Computational Methods

Study of molecular structure and assignments of fundamental modes of 2-ethylpyridine-4-carbothioamide by density functional methods

Quantum chemical computation by DFT application of NLO molecule 2-aminopyridinium p-toluenesulphonate

Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification