scholarly journals Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride

2012 ◽  
Vol 3 ◽  
pp. 44-49 ◽  
Author(s):  
Bhawani Datt Joshi ◽  
Poonam Tandon ◽  
Sudha Jain
Keyword(s):  
Differential Scanning Calorimetry ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Natural Bond Orbital ◽  
Indole Alkaloid ◽  
Nbo Analysis ◽  
Scanning Calorimetry ◽  
Charge Delocalization ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The results show that charge in electron density (ED) in the ?* and ?* anti bonding orbitals and E(2) energies confirms the occurrence of intra molecular charge transfer (ICT) within the molecule.The Himalayan PhysicsVol. 3, No. 32012Page : 44-49

A fluorogenic and chromogenic dual sensor for the detection of cyanide and copper(ii) in water samples and living cells

2016 ◽  
Vol 8 (38) ◽  
pp. 6909-6915 ◽  
Author(s):  
T. M. Ebaston ◽  
G. Balamurugan ◽  
S. Velmathi
Keyword(s):  
Charge Transfer ◽  
Detection Limit ◽  
Fluorescent Sensor ◽  
Aqueous Media ◽  
Living Cells ◽  
Dual Sensor ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer ◽  
Good Detection Limit ◽  
Good Detection

Here we describe a simple fluorescent sensor based on intra molecular charge transfer to detect cyanide in aqueous media selectively with a very good detection limit and cascade recognition of aq. copper(ii) ions.

Complexes of sulfuric acid with N,N-dimethylformamide: An ab initio investigation

2012 ◽  
Vol 85 (1) ◽  
pp. 225-236 ◽  
Author(s):  
Liubov P. Safonova ◽  
Michail G. Kiselev ◽  
Irina V. Fedorova
Keyword(s):  
Charge Transfer ◽  
Sulfuric Acid ◽  
Natural Bond Orbital ◽  
Bond Formation ◽  
Lone Pair ◽  
Nbo Analysis ◽  
Basis Set ◽  
Antibonding Orbital ◽  
Binary Complexes ◽  
First Time

The (H2SO4)2, H2SO4-DMF, and (H2SO4)2-DMF complexes have been investigated, using the B3LYP functional with cc-pVQZ basis set. The characteristics of structure and energetics for binary complexes of sulfuric acid with dimethylformamide (DMF) have been obtained for the first time. The H-bond formation both between molecules of sulfuric acid as well as sulfuric acid-DMF were studied, on the basis of Weinhold’s natural bond orbital (NBO) analysis. It was shown that the H-bond formation between sulfuric acid and DMF molecules is stronger than ones for the acids dimer. The value of charge transfer from lone pair (LP) orbitals of DMF oxygen to the antibonding orbital of acid OH-bond significantly exceeds the criterion of H-bond existance (0.01 e). As follows from energy, among the complexes under investigation the most preferable one was found to be (H2SO4)2-DMF in which sulfuric acid molecules are linked with each other by three H-bonds.

Studying the influence of triplet deactivation on the singlet–triplet inter-conversion in intra-molecular charge-transfer fluorescence-based OLEDs by magneto-electroluminescence

2014 ◽  
Vol 2 (31) ◽  
pp. 6264-6268 ◽  
Author(s):  
Qiming Peng ◽  
Aiwu Li ◽  
Yunxia Fan ◽  
Ping Chen ◽  
Feng Li
Keyword(s):  
Charge Transfer ◽  
Dynamic Process ◽  
Fluorescent Materials ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

The singlet–triplet inter-conversion in CT fluorescent materials is a dynamic process, and the deactivation rates of singlet and triplet determine the direction of the conversion.

scholarly journals Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

2009 ◽  
Vol 74 (10) ◽  
pp. 1105-1111 ◽  
Author(s):  
Reza Ghiasi
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Total Energy ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Interaction Energies ◽  
Ab Initio Method ◽  
Nucleus Independent Chemical Shift

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).

Flexible and highly fluorescent aromatic polyimide: design, synthesis, properties, and mechanism

2016 ◽  
Vol 4 (44) ◽  
pp. 10509-10517 ◽  
Author(s):  
Zhuxin Zhou ◽  
Yi Zhang ◽  
Siwei Liu ◽  
Zhenguo Chi ◽  
Xudong Chen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Transfer Effects ◽  
Aromatic Polyimide ◽  
Design Synthesis ◽  
Molecular Charge ◽  
Synthesis Properties ◽  
Intra Molecular Charge Transfer

A flexible and highly fluorescent aromatic polyimide can be obtained by appropriate control of the intra-molecular charge-transfer effects between the diamine and dianhydride moieties.

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

2018 ◽  
Vol 20 (6) ◽  
pp. 3911-3917 ◽  
Author(s):  
Takao Otsuka ◽  
Masato Sumita ◽  
Hironori Izawa ◽  
Kenji Morihashi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Excited States ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

Inter-molecular charge transfer (SET) and intra-molecular charge transfer (SM1) excited states are involved in the photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide.

scholarly journals Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

2018 ◽  
Vol 10 (12) ◽  
pp. 10043-10052 ◽  
Author(s):  
Qinghe Wu ◽  
Donglin Zhao ◽  
Matthew B. Goldey ◽  
Alexander S. Filatov ◽  
Valerii Sharapov ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Electron Delocalization ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

scholarly journals Intramolecular Photo-Oxidation as a Potential Source to Probe Biological Electron Damage: A Carboxylated Adenosine Analogue as Case Study

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2877
Author(s):  
Maria Elena Castellani ◽  
Jan R. R. Verlet
Keyword(s):  
Charge Transfer ◽  
Carboxylic Acid ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Adenosine Monophosphate ◽  
Time Resolved ◽  
Starting Point ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

A carboxylated adenosine analog (C-Ado−) has been synthesized and probed via time-resolved photoelectron spectroscopy in order to induce intra-molecular charge transfer from the carboxylic acid moiety to the nucleobase. Intra-molecular charge transfer can be exploited as starting point to probe low-energy electron (LEE) damage in DNA and its derivatives. Time-dependent density functional theory (TD-DFT) calculations at the B3LYP-6311G level of theory have been performed to verify that the highest occupied molecular orbital (HOMO) was located on carboxylic acid and that the lowest occupied molecular orbital (LUMO) was on the nucleobase. Hence, the carboxylic acid could work as electron source, whilst the nucleobase could serve the purpose of electron acceptor. The dynamics following excitation at 4.66 eV (266 nm) were probed using time-resolved photoelectron spectroscopy using probes at 1.55 eV (800 nm) and 3.10 eV (400 nm). The data show rapid decay of the excited state population and, based on the similarity of the overall dynamics to deoxy-adenosine monophosphate (dAMP–), it appears that the dominant decay mechanism is internal conversion following 1ππ* excitation of the nucleobase, rather than charge-transfer from the carboxylic acid to the nucleobase.

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