Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives
The aromaticity and CDFT properties of naphthalene and its aza-derivatives were
theoretically investigated using density functional theory (DFT) electronic structure method …
theoretically investigated using density functional theory (DFT) electronic structure method …
Utilizing the synergistic effect between imidazole aromaticity and guanidine structure for the computational design of novel uncharged organic superbases
M Khazali, M Rouhani, H Saeidian - Journal of Molecular Structure, 2023 - Elsevier
Proton affinities (PA) and gas phase basicities (GB) of novel structure of non-ionic organic
superbases on the basis of guanidine embedded imidazole framework, were computed at …
superbases on the basis of guanidine embedded imidazole framework, were computed at …
Computationally design aspects of superbasic amidine-arsinine 1-oxide binary frameworks
S Yarikordeh, M Rouhani, H Saeidian - Chemical Physics Letters, 2023 - Elsevier
Novel Brønsted superbases (1–10) were designed on the basis of arsinine 1-oxide core by
changing the species of proton absorption site, type and situation of electron-donating …
changing the species of proton absorption site, type and situation of electron-donating …
Engineering non-ionic carbon super-and hyperbases by a computational DFT approach: Substituted allenes have unprecedented cation affinities
H Saeidian, Z Mirjafary - New Journal of Chemistry, 2020 - pubs.rsc.org
The gas phase proton affinities (PAs) of substituted allenes in the gas phase were examined
with the B3LYP/6-311+ G (d, p) computational method. The calculations revealed that the …
with the B3LYP/6-311+ G (d, p) computational method. The calculations revealed that the …
Biguanide-dihydropyrimidine dual scaffolds with impressive basicities according to DFT calculations
Gas phase basicities (GBs) and proton affinities (PAs) of a new class of uncharged organo-
superbases based on biguanide-dihydropyrimidine dual scaffolds with several electron …
superbases based on biguanide-dihydropyrimidine dual scaffolds with several electron …
Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water …
A Shiroudi, M Śmiechowski, J Czub… - Scientific Reports, 2024 - nature.com
The study investigates the molecular structure of 2, 2, 6, 6-tetramethylpiperidine-1-oxyl
(TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods …
(TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods …
Super/hyperbasicity of novel diquinonimino derivatives of guanidine in gas phase
In the present investigation, we are trying to design appropriate super/hyperbasic structures
on the basis of guanidine and the application of electron-donating of substituted R groups …
on the basis of guanidine and the application of electron-donating of substituted R groups …
Radical revelations: the pnictogen effect in linear acetylenes
M Gallegos, V Del Amo, JM Guevara-Vela… - Physical Chemistry …, 2024 - pubs.rsc.org
Acetylenes are essential building blocks in modern chemistry due to their remarkable
modularity. The introduction of heteroatoms, such as pnictogens (X), is one of the simplest …
modularity. The introduction of heteroatoms, such as pnictogens (X), is one of the simplest …
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study
F Deljuie, M Rouhani, H Saeidian - Journal of Physical Organic …, 2022 - Wiley Online Library
In this investigation, some of the designed spiro‐alleneic derivatives with variety electron‐
donating substituents have been studied by B3LYP/6‐311+ G (d, p) level of theory to assess …
donating substituents have been studied by B3LYP/6‐311+ G (d, p) level of theory to assess …
Synthesis and Basicity Studies of Quinolino[7,8-h]quinoline Derivatives
GJ Rowlands, RJ Severinsen… - The Journal of …, 2020 - ACS Publications
Quinolino [7, 8-h] quinoline is a superbasic compound, with ap K aH in acetonitrile greater
than that of 1, 8-bis (dimethylaminonaphthalene)(DMAN), although its synthesis and the …
than that of 1, 8-bis (dimethylaminonaphthalene)(DMAN), although its synthesis and the …