First theoretical framework of triphenylamine–dicyanovinylene-based nonlinear optical dyes: structural modification of π-linkers

MU Khan, M Khalid, M Ibrahim… - The Journal of …, 2018‏ - ACS Publications
This work was inspired by a previous report [Janjua, MRSA Inorg. Chem. 2012, 51, 11306−
11314] in which the nonlinear optical (NLO) response strikingly improved with double …

First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications

MU Khan, M Ibrahim, M Khalid, MS Qureshi… - Chemical Physics …, 2019‏ - Elsevier
In this study, first attempt has been made for theoretical designing of quinacridone (QA) dye
and new QA-based compounds (QA-1 to QA-9) were proposed by installing auxiliary donors …

Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

M Khalid, MU Khan, I Shafiq… - Royal Society …, 2021‏ - royalsocietypublishing.org
A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores
(DPMN1–DPMN11) was designed theoretically by the structural tailoring of π-linkers of …

First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

M Khalid, S Naz, K Mahmood, S Hussain, AAC Braga… - RSC …, 2022‏ - pubs.rsc.org
The design of nonlinear optical (NLO) materials using conjugated molecules via different
techniques is reported in the literature to boost the use of these systems in NLO. Therefore …

Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

I Shafiq, I Amanat, M Khalid, MA Asghar, R Baby… - Synthetic Metals, 2023‏ - Elsevier
Organic heterocyclic fused ring compounds possess remarkable nonlinear optical (NLO)
amplitude, are potentially employed in optical computing and nano-photonics. Herein …

Quantum Chemical Exploration of A−π1–D1–π2–D2-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear …

G Mustafa, I Shafiq, Q Shaikh, A Mustafa, R Zahid… - ACS …, 2023‏ - ACS Publications
Organic compounds exhibit significant nonlinear optical (NLO) properties and can be
utilized in various areas like optical parameters, fiber optics, and optical communication …

Influence of end-capped modifications in the nonlinear optical amplitude of nonfullerene-based chromophores with a D− π–A architecture: a DFT/TDDFT study

M Khalid, M Zafar, S Hussain, MA Asghar, RA Khera… - ACS …, 2022‏ - ACS Publications
Nonlinear optical (NLO) materials have several uses in many fields such as solid physics,
biology, medicine, nuclear physics, and material research. Therefore, a series of …

A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: Exploration of their NLO response …

M Khalid, S Naseer, MS Tahir, I Shafiq… - Optical and Quantum …, 2023‏ - Springer
Current research has focused on utilization of non-fullerene based organic materials for the
advancement of nonlinear optical (NLO) based technology. The reference compound …

Antibacterial metal complexes of o‐sulfamoylbenzoic acid: Synthesis, characterization, and DFT study

WA Siddiqui, M Khalid, A Ashraf, I Shafiq… - Applied …, 2022‏ - Wiley Online Library
Herein, antibacterial transition metal complexes of ML2 type having o‐sulfamoylbenzoic
acid as ligand were synthesized from saccharin. All characterization techniques confirmed …

Synthesis of crystalline fluoro-functionalized imines, single crystal investigation, Hirshfeld surface analysis, and theoretical exploration

M Ashfaq, M Khalid, MN Tahir, A Ali, MN Arshad… - ACS …, 2022‏ - ACS Publications
This investigation is focused on the synthesis of two halo-functionalized crystalline Schiff
base (imine) compounds:(E)-2-methoxy-6-(((3-(trifluoromethyl) phenyl) imino) methyl) …