Studies on the Way of Obtain C4H8+ Small Fragments by the Ring of C5H8O+

2014 ◽  
Vol 909 ◽  
pp. 88-90
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Basis Set ◽  
Reference Configuration ◽  
Stable Configuration ◽  
Vibration Frequencies ◽  
B3lyp Method ◽  
The Way

Using B3LYP method to obtain the stable configuration of C5H8O+, and is used as the reference configuration. In the 6-31+G (D, P) basis set, we have used CIS method to calculate the structure of cyclopentanone ions excited state and vibration frequencies. In the fourth excited state, the vibration frequency is f=-1856.44 cm-1f=-311.471cm-1 , we analyze The main dissociation to obtain small molecule fragments of C4H8+ approach.

Recalculation Yielded the Small Molecule Fragments of C3H6+ from Low Excited States of C5H8O+

2014 ◽  
Vol 513-517 ◽  
pp. 299-302
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Configuration Interaction ◽  
Basis Set ◽  
State Structure

Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the excited state structure and vibration frequency of cyclopentanone ion. Studies on the possible way of obtain C3H6+ small fragments by cyclopentanone ion.

Studies on the Way of Obtain C2H3+ by C5H8O+ Small Fragments Calculation

2014 ◽  
Vol 541-542 ◽  
pp. 250-252
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Basis Set ◽  
Stable Configuration ◽  
The Way

We Study the Stable Configuration of C5H8O+ by the Method of B3. Using the CIS(Configuration Interaction with Single Substitute) Method, and 6-31+G (d, p) Basis Set, we Calculated the Frequency of Excited State of Cyclopentanone Ion Molecule. Studies on the Possible way of Obtain C2H3+ Small Fragments by Cyclopentanone Ion.

The Way of Obtain C5H8O+ Fragments Based on Laser-Induced Calculation

2012 ◽  
Vol 152-154 ◽  
pp. 271-275
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Yan Ling Wang ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Imaginary Frequency ◽  
Dissociation Mechanism ◽  
The Way

Abstract：Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. We have investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. Generally, the possible dissociation fragments in the excited state。

Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

2019 ◽  
Vol 16 (9) ◽  
pp. 705-717
Author(s):  
Mehrnoosh Khaleghian ◽  
Fatemeh Azarakhshi
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Structural Parameters ◽  
Energy Levels ◽  
Nbo Analysis ◽  
Electronic Energy ◽  
Boron Nitride Nanotubes ◽  
Basis Set ◽  
B3lyp Method ◽  
Mechanical Investigation

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (9,9) nanotube (AlNNT) have been studied, both having the same length of 5 angstroms. The main reason for choosing boron nitride nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical and thermal stability higher rather than carbon nanotubes and conductivity in these nanotubes, unlike carbon nanotubes, does not depend on the type of nanotube chirality. The method used in this study is the density functional theory (DFT) at Becke3, Lee-Yang-Parr (B3LYP) method and 6-31G* basis set for all the calculations. At first, the samples were simulated and then the optimized structure was obtained using Gaussian 09 software. The structural parameters of each nanotube were determined in 5 layers. Frequency calculations in order to extract the thermodynamic parameters and natural bond orbital (NBO) calculations have been performed to evaluate the electron density and electrostatic environment of different layers, energy levels and related parameters, such as ionization energy and electronic energy, bond gap energy and the share of hybrid orbitals of different layers.

AlN Nanotubes: A DFT Study of Al-27 and N-14 Electric Field Gradient Tensors

2007 ◽  
Vol 62 (12) ◽  
pp. 711-715 ◽  
Author(s):  
Ahmad Seif ◽  
Mahmoud Mirzaei ◽  
Mehran Aghaie ◽  
Asadollah Boshra
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Basis Sets ◽  
B3lyp Method ◽  
Package Program ◽  
Nqr Parameters

Density functional theory (DFT) calculations were performed to calculate the electric field gradient (EFG) tensors at the sites of aliminium (27Al) and nitrogen (14N) nuclei in an 1 nm of length (6,0) single-walled aliminium nitride nanotube (AlNNT) in three forms of the tubes, i. e. hydrogencapped, aliminium-terminated and nitrogen-terminated as representatives of zigzag AlNNTs. At first, each form was optimized at the level of the Becke3,Lee-Yang-Parr (B3LYP) method, 6-311G∗∗ basis set. After, the EFG tensors were calculated at the level of the B3LYP method, 6-311++G∗∗ and individual gauge for localized orbitals (IGLO-II and IGLO-III) types of basis sets in each of the three optimized forms and were converted to experimentally measurable nuclear quadrupole resonance (NQR) parameters, i. e. quadrupole coupling constant (qcc) and asymmetry parameter (ηQ). The evaluated NQR parameters revealed that the considered model of AlNNT can be divided into four equivalent layers with similar electrostatic properties.With the exception of Al-1, all of the three other Al layers have almost the same properties, however, N layers show significant differences in the magnitudes of the NQR parameters in the length of the nanotube. Furthermore, the evaluated NQR parameters of Al-1 in the Al-terminated form and N-1 in the N-terminated form revealed the different roles of Al (base agent) and of N (acid agent) in AlNNT. All the calculations were carried out using the GAUSSIAN 98 package program.

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

scholarly journals The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

2019 ◽  
Author(s):  
Sofia Canola ◽  
Yasi Dai ◽  
Fabrizia Negri
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Photophysical Properties ◽  
Exciton State ◽  
Reference Configuration ◽  
Singlet Ground State ◽  
Distinctive Character ◽  
Spin Flip ◽  
Doubly Excited ◽  
Potential Applications

Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double exciton state, a low lying excited state dominated by the doubly excited H,H→L,L configuration, which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of the computed results is assessed considering diradical and multiradical descriptors and the excited state wavefunction composition.

scholarly journals Effect of beat frequency on the velocity of microtubule sliding in reactivated sea urchin sperm flagella under imposed head vibration.

1995 ◽  
Vol 198 (3) ◽  
pp. 645-653 ◽  
Author(s):  
C Shingyoji ◽  
K Yoshimura ◽  
D Eshel ◽  
K Takahashi ◽  
I R Gibbons
Keyword(s):  
Sea Urchin ◽  
Vibration Frequency ◽  
Beat Frequency ◽  
Distal Region ◽  
Bend Angle ◽  
Vibration Frequencies ◽  
Sliding Velocity ◽  
Flagellar Beat ◽  
Tripneustes Gratilla ◽  
Sea Urchin Sperm

The heads of demembranated spermatozoa of the sea urchin Tripneustes gratilla, reactivated at different concentrations of ATP, were held by suction in the tip of a micropipette and vibrated laterally with respect to the head axis. This imposed vibration resulted in a stable rhythmic beating of the reactivated flagella that was synchronized to the frequency of the micropipette. The reactivated flagella, which in the absence of imposed vibration had an average beat frequency of 39 Hz at 2 mmol l-1 ATP, showed stable beating synchronized to the pipette vibration over a range of 20-70 Hz. Vibration frequencies above 70 Hz caused irregular, asymmetrical beating, while those below 20 Hz induced instability of the beat plane. At ATP concentrations of 10-100 mumol l-1, the range of vibration frequency capable of maintaining stable beating was diminished; an increase in ATP concentration above 2 mmol l-1 had no effect on the range of stable beating. In flagella reactivated at ATP concentrations above 100 mumol l-1, the apparent time-averaged sliding velocity of axonemal microtubules decreased when the imposed frequency was below the undriven flagellar beat frequency, but at higher imposed frequencies it remained constant, with the higher frequency being accompanied by a decrease in bend angle. This maximal sliding velocity at 2 mmol l-1 ATP was close to the sliding velocity in the distal region of live spermatozoa, possibly indicating that it represents an inherent limit in the velocity of active sliding.(ABSTRACT TRUNCATED AT 250 WORDS)

The Conjecture of Obtain C4H5O+ Fragments by Cyclicketone Ion Excited State

2014 ◽  
Vol 898 ◽  
pp. 288-291
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
The Way

Our theoretical study aims to the way of obtain C4H5O+ fragments laser-induced by cyclicketone ion (C7H12O+) excited state, using the CIS(Configuration Interaction with Single Substitute) method, and gives out a result with proved and directed significance for the corresponding experiments.

Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives

2020 ◽  
Vol 42 (5) ◽  
pp. 746-746
Author(s):  
Murat Saracoglu Murat Saracoglu ◽  
Zulbiye Kokbudak Zulbiye Kokbudak ◽  
M Izzettin Yilmazer and Fatma Kandemirli M Izzettin Yilmazer and Fatma Kandemirli
Keyword(s):  
Quantum Chemical ◽  
Energy Gap ◽  
Basis Set ◽  
Chemical Hardness ◽  
Pyrimidine Derivatives ◽  
1H And 13C Nmr ◽  
Solvent Phase ◽  
B3lyp Method ◽  
Ft Ir ◽  
New Compounds

Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental analysis, FT-IR, 1H and 13C-NMR spectra. In addition to, quantum chemical calculations were made to find molecular properties of the pyrimidin-1(2H)-ylaminofumarate derivatives (4-6) by using DFT/B3LYP method with 6-311++G(2d,2p) basis set. Quantum chemical features such as EHOMO, ELUMO, energy gap, ionization potential, chemical hardness, chemical softness, electronegativity etc. values for gas and solvent phase of neutral molecules were calculated and discussed.

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