Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations

2019 ◽  
Vol 93 (12) ◽  
pp. 2429-2443 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Radwan Alnajjar ◽  
Mahin Ahmadianarog
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Excited State ◽  
Theoretical Model ◽  
Intermolecular Hydrogen Bond ◽  
Geometry Optimization ◽  
Surface Forces ◽  
Homo Lumo

scholarly journals Excited-state intramolecular proton transfer in a bioactive flavonoid provides fluorescence observables for recognizing its engagement with target proteins

2019 ◽  
Vol 18 (9) ◽  
pp. 2270-2280 ◽  
Author(s):  
Davide Vanossi ◽  
Monica Caselli ◽  
Giorgia Pavesi ◽  
Chiara Borsari ◽  
Pasquale Linciano ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Proton Transfer ◽  
Bond Formation ◽  
Intermolecular Hydrogen Bond ◽  
Intramolecular Proton Transfer ◽  
Hydrogen Bond Formation ◽  
Target Proteins ◽  
Emission Properties

Intra- vs. intermolecular hydrogen-bond formation and ESIPT in a bioactive flavonoid result in different emission properties and provide a clue for recognizing its binding to target proteins.

(4-Pyridyl)methyl N-phenylthiocarbamate

2006 ◽  
Vol 62 (7) ◽  
pp. o2852-o2853 ◽  
Author(s):  
Hai-Lian Xiao ◽  
Ke-Fei Wang ◽  
Fang-Fang Jian
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Intermolecular Hydrogen Bond ◽  
Phenyl Isothiocyanate ◽  
Dioxane Solution ◽  
Asymmetric Unit ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Independent Molecules

The title compound, C13H12N2OS, was prepared by the reaction of (4-pyridyl)methanol with phenyl isothiocyanate and NaOH in a 1,4-dioxane solution. The asymmetric unit contains two independent molecules. The molecular structure and packing are stabilized by N—H...N intermolecular hydrogen-bond interactions and C—H...π interactions.

scholarly journals Studi Teoritis Senyawa Turunan Kalkon Hidroksi Sebagai Sensor Kimia Berbagai Anion

2019 ◽  
Vol 3 (2) ◽  
pp. 95
Author(s):  
Fitra Perdana ◽  
Karna Wijaya ◽  
Ria Armunanto
Keyword(s):  
Hydrogen Bond ◽  
Geometry Optimization ◽  
Dft Method ◽  
Molecular Structures ◽  
Energy Change ◽  
Lumo Energy ◽  
Interaction Models ◽  
Chalcone Derivatives ◽  
The Difference ◽  
Homo Lumo

AbstrakStudi secara teoritis telah dilakukan untuk mempelajari interaksi senyawa turunan kalkon hidroksi (CH) sebagai sensor kimia dengan anion F-, Cl-, Br-, CN-, CH3COO-, dan NO3-. Penelitian ini bertujuan untuk memodelkan struktur molekul senyawa turunan kalkon hidroksi (CH) dan sifat sensornya serta model interaksinya dengan anion dengan metode DFT. Hasil optimasi geometri menunjukkan terjadinya pemanjangan ikatan O-H sebesar 0,63-0,85 Å dengan adanya anion F-, CN-, and CH3COO-. Hal ini mengindikasikan terjadinya deprotonasi sensor kalkon hidroksi (CH) oleh anion. Sedangkan interaksi sensor kalkon hidroksi (CH) dengan anion Cl-, Br-, dan NO3- hanya berupa ikatan hidrogen dengan pemanjangan ikatan O-H sebesar 0,08-0,46 Å. Sensor kalkon hidroksi (CH) yang mengalami deprotonasi memiliki energi interaksi yang lebih besar yaitu -209,37 – -424,06 kJ/mol dibandingkan sensor yang hanya membentuk ikatan hidrogen yaitu -98,60 – -125,59 kJ/mol. Sensor yang mengalami deprotonasi mengakibatkan turunnya selisih energi HOMO-LUMO dari -3,94 – -4,06 eV menjadi -2,62 – -2,75 eV.Kata kunci: sensor kimia, kalkon hidroksi, anion, DFT  AbstractTheoretical study had been carried out to investigate interaction between hydroxy chalcone derivatives (CH) as chemosensors with F-, Cl-, Br-, CN-, CH3COO-, and NO3- anions. This study was aimed to design molecular structures of chemosensor hydroxy chalcone (CH) properties for the anions and their interaction models with DFT method. The result of geometry optimization showed 0,63-0,85 Å O-H bond elongation of the hydroxy chalcone was occured by F-, CN-, and CH3COO-. It was indicated deprotonation of sensor hydroxy chalcone (CH) by anions. Where as the interaction of the hydroxy chalcone (CH) with Cl-, Br-, and NO3- just formed an hydrogen bond with 0,08-0,46 Å O-H bond elongation. Deprotonized sensor hydroxy chalcone (CH) had more energy change of interaction -209,37– -424,06 kJ/mol than sensor which just formed the hydrogen bond -98,60 – -125,59 kJ/mol. Deprotonized sensor caused reduction of the difference of HOMO-LUMO energy from - 3,94 – -4,06 eV to -2,62 – -2,75 eV.Keywords: chemosensor, hydroxy chalcone, anion, DFT

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