Simple Quantum Computation Composition, DFT Modeling, Spectroscopic Characterization, and Charge, NLO Analysis of the Novel Pyridopyrimidineamide

2021 ◽  
pp. 132020
Author(s):  
Shimaa Abdel Halim ◽  
Magdy A. Ibrahim
Keyword(s):  
Quantum Computation ◽  
Spectroscopic Characterization ◽  
The Novel ◽  
Dft Modeling ◽  
Simple Quantum

scholarly journals Synthesis, characterization, structural exploration and quantum chemical calculations of (E)-8-(1-((4-aminobenzyl)imino)ethyl)-7-hydroxy-4-methyl-coumarin

2020 ◽  
Vol 37 (2) ◽  
pp. 484-492
Author(s):  
Chethan Prathap K. N ◽  
Niranjana S. V ◽  
Lokanath N. K
Keyword(s):  
Quantum Chemical ◽  
Visible Spectrum ◽  
Spectroscopic Characterization ◽  
Coumarin Derivative ◽  
The Novel ◽  
Monoclinic Crystal ◽  
Supramolecular Architectures ◽  
Biological Interest ◽  
Uv Visible ◽  
Quantum Chemical Dft Calculations

Coumarin derivatives are one of the very important compounds of high biological interest. A novel coumarin derivative (E)-8-(1-((4-aminobenzyl)imino)ethyl)-7-hydroxy-4-methyl-coumarin was synthesized using substituted acetyl coumarin and 4-aminobenzylamine. Following the detailed spectroscopic characterization, the structure of the compound was confirmed using XRD studies. The novel coumarin derivative crystallizes in monoclinic crystal system in P21/c space group and displays diverse intermolecular interactions. One-dimensional array along b-axis and R_2^2 (18) supramolecular architectures are”0 formed mediated by N24—H24…O1 and C17—H17…O10 hydrogen bonds respectively. Hirshfeld surface analysis quantified that H…H, C…H and O…H contacts are the major contributors to the crystal structure with a contribution of 42.9%, 32.7% and 20.1% of total interactions respectively. Further, structural optimization was carried out using quantum chemical DFT calculations that displayed high correlation with XRD structure. The electronic absorption spectrum from TDDFT calculations is matching well with the results of UV-visible spectrum.

scholarly journals Structural, Functional, and Spectroscopic Characterization of the Substrate Scope of the Novel Nitrating Cytochrome P450 TxtE

ChemBioChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 2259-2267 ◽  
Author(s):  
Sheel C. Dodani ◽  
Jackson K. B. Cahn ◽  
Tillmann Heinisch ◽  
Sabine Brinkmann-Chen ◽  
John A. McIntosh ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Spectroscopic Characterization ◽  
The Novel

scholarly journals Spectroscopic characterization of the novel iron-sulfur cluster in Pyrococcus furiosus ferredoxin.

1990 ◽  
Vol 265 (15) ◽  
pp. 8533-8541
Author(s):  
R C Conover ◽  
A T Kowal ◽  
W G Fu ◽  
J B Park ◽  
S Aono ◽  
...  
Keyword(s):  
Pyrococcus Furiosus ◽  
Spectroscopic Characterization ◽  
The Novel ◽  
Iron Sulfur Cluster ◽  
Sulfur Cluster ◽  
Iron Sulfur

scholarly journals 5′-Chloro-5′-deoxy-2′,3′-O-isopropylidene-6-fluoro nebularine

Molbank ◽  
10.3390/m1097 ◽  
2019 ◽  
Vol 2019 (4) ◽  
pp. M1097
Author(s):  
Andrea Patrizia Falanga ◽  
Maria Marzano ◽  
Monica Terracciano ◽  
Stefano D'Errico
Keyword(s):  
Spectroscopic Characterization ◽  
Side Product ◽  
Second Step ◽  
The Novel

In this paper, we report on the synthesis and spectroscopic characterization of the novel nucleoside 5′-chloro-5′-deoxy-2′,3′-O-isopropylidene-6-fluoro nebularine, obtained as a side product during the second step of the synthesis of 5′-fluoro-5′-deoxy-5-aminoimidazole-4-carboxamide-β-d-riboside (5′-F-AICAR), a non-phosphorylable analogue of 5-aminoimidazole-4-carboxamide-β-d-riboside (AICAR).

scholarly journals Modelling of Grover’s quantum search algorithms: implementations of Simple quantum simulators on classical computers

2020 ◽  
pp. 65-128
Author(s):  
Sergey Ulyanov ◽  
Andrey Reshetnikov ◽  
Olga Tyatyushkina
Keyword(s):  
Quantum Computation ◽  
Quantum Computer ◽  
Search Algorithm ◽  
Quantum Circuit ◽  
Unitary Matrix ◽  
Single Qubit ◽  
Simple Quantum ◽  
Grover’S Search Algorithm ◽  
The Cost ◽  
Universal Gate

Models of Grover’s search algorithm is reviewed to build the foundation for the other algorithms. Thereafter, some preliminary modifications of the original algorithms by others are stated, that increases the applicability of the search procedure. A general quantum computation on an isolated system can be represented by a unitary matrix. In order to execute such a computation on a quantum computer, it is common to decompose the unitary into a quantum circuit, i.e., a sequence of quantum gates that can be physically implemented on a given architecture. There are different universal gate sets for quantum computation. Here we choose the universal gate set consisting of CNOT and single-qubit gates. We measure the cost of a circuit by the number of CNOT gates as they are usually more difficult to implement than single qubit gates and since the number of single-qubit gates is bounded by about twice the number of CNOT’s.

The synthesis, spectroscopic characterization, DFT/TD-DFT/PCM calculations of the molecular structure and NBO of the novel charge-transfer complexes of pyrazine Schiff base derivatives with aromatic nitro compounds

2021 ◽  
Author(s):  
Yousry M. Issa ◽  
Samir A. Abdel-Latif ◽  
Aida L. El-Ansary ◽  
Hekmat B. Hassib
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Spectroscopic Characterization ◽  
Nitro Compounds ◽  
Charge Transfer Complexes ◽  
The Novel ◽  
Aromatic Nitro Compounds ◽  
Schiff Base Derivatives ◽  
Td Dft ◽  
Aromatic Nitro

Novel charge-transfer complexes of pyrazine Schiff bases derived from 2-aminopyrazine with benzaldehyde and N-4-dimethylaminobenzaldehyde with some aromatic nitro compounds have been synthesized and characterizes experimentally and confirmed theoretically.

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