Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …
chemical method has been widely used for the interpretation and prediction of various …
Multinuclear mesoionic 1, 2, 3-triazolylidene complexes: design, synthesis, and applications
EB Patricio-Rangel, V Salazar-Pereda… - Dalton …, 2022 - pubs.rsc.org
The chemistry of multinuclear metal complexes bearing by N-heterocyclic carbene (NHC)
ligands, is an area of fast growing interest in modern organometallic chemistry. In particular …
ligands, is an area of fast growing interest in modern organometallic chemistry. In particular …
Host–Guest Adduct as a Stimuli‐Responsive Prodrug: Enzyme‐Triggered Self‐Assembly Process of a Short Peptide Within Mitochondria to Induce Cell Apoptosis
S Sarkar, A Chatterjee, D Kim, C Saritha… - Advanced …, 2024 - Wiley Online Library
To address the issue of nonspecific biodistribution of a chemotherapeutic drug, stable [2]
pseudorotaxane complexes (PK@ CAOPP and PR@ CAOPP) are used to demonstrate a …
pseudorotaxane complexes (PK@ CAOPP and PR@ CAOPP) are used to demonstrate a …
Imidazolin-2-imine and Imidazolin-2-methylidene Substitutions to Benzene, Pyridine, Phosphine, and N-Heterocyclic Carbene Predict Highly Electron-rich Ligands
VU Krishnapriya, CH Suresh - Organometallics, 2023 - ACS Publications
Majority of the substituents in organic and organometallic chemistry are electron-
withdrawing in nature toward substrates/ligands. Even for the most electron-donating neutral …
withdrawing in nature toward substrates/ligands. Even for the most electron-donating neutral …
An annelated mesoionic carbene (MIC) based Ru (II) catalyst for chemo-and stereoselective semihydrogenation of internal and terminal alkynes
The catalytic utility of [RuL1 (CO) 2I2](1), containing an annelated π-conjugated imidazo-
naphthyridine-based mesoionic carbene (MIC) ligand (L1), is evaluated for E-selective …
naphthyridine-based mesoionic carbene (MIC) ligand (L1), is evaluated for E-selective …
A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties
A new pyrene-N-heterocyclic carbene ligand has been obtained and coordinated to rhodium
and iridium, affording the corresponding [MCl (NHC)(COD)] and [MCl (NHC)(CO) 2] …
and iridium, affording the corresponding [MCl (NHC)(COD)] and [MCl (NHC)(CO) 2] …
Clar theory extended for polyacenes and beyond
D Bhattacharya, A Panda, A Misra… - The Journal of Physical …, 2014 - ACS Publications
An extension of Clar's classical sextet ideas is presented to allow resonance-based weak-
pairing long bonds. As the prototypic illustration, the theory is developed in the context of …
pairing long bonds. As the prototypic illustration, the theory is developed in the context of …
A Rh (I) complex with an annulated N-heterocyclic carbene ligand for E-selective alkyne hydrosilylation
A Rh (I) complex supported by a fused π-conjugated imidazo [1, 2-a][1, 8] naphthyridine-
based N-heterocyclic carbene ligand with a Dipp attachment on the imidazole nitrogen has …
based N-heterocyclic carbene ligand with a Dipp attachment on the imidazole nitrogen has …
Optoelectronic properties of polycyclic Benzenoid hydrocarbons of various sizes and shapes for donor‐π‐acceptor systems: a DFT study
R Rakhi, CH Suresh - ChemistrySelect, 2021 - Wiley Online Library
The zigzag and armchair‐edged benzenoid polycyclic aromatic hydrocarbons (PAHs)
possessing circular, parallelogram, rectangular and triangular shapes have been studied for …
possessing circular, parallelogram, rectangular and triangular shapes have been studied for …
Theoretical insights into copper (i)–NHC-catalyzed C–H carboxylation of terminal alkynes with CO 2: the reaction mechanisms and the roles of NHC
L Yang, Y Yuan, H Wang, N Zhang, S Hong - RSC advances, 2014 - pubs.rsc.org
The reaction mechanisms of copper (I)–NHC-catalyzed C–H carboxylation of terminal
alkynes with CO2 were investigated by DFT calculations (NHCN-heterocyclic carbene) …
alkynes with CO2 were investigated by DFT calculations (NHCN-heterocyclic carbene) …