Article
Chemistry, Physical
Simplice Koudjina, Vipin Kumar, Guy Y. S. Atohoun, Joachim D. Gbenou, Prabhakar Chetti
Summary: By using computational modelling methods such as density functional theory (DFT) and time-dependent density functional theory (TD-DFT), the optoelectronic properties of different compounds from Thiophene-Cyanoacrylic-Acid derivatives have been studied. The introduction of Acceptor groups affects various parameters including HOMO-LUMO energy gap, ionization potential, electron affinity, reorganization energies, open-circuit voltage, fill factor, short-circuit current density, light-harvesting efficiency, dye regeneration driving force, electron injection driving force, and density of state. These novel optoelectronic Photosensitizer dyes show promising potential for high-performance charge-transport materials.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Energy & Fuels
Vincenzo Scarano, Lorenzo Gontrani, Ana Yancy Segura Zarate, Simone Galliano, Raffaele Borrelli, Marilena Carbone, Danilo Dini, Daniele Mirante, Marta Feroci, Matteo Bonomo, Leonardo Mattiello
Summary: We synthesized two new dyes as sensitizers for p-type dye-sensitized solar cells (DSCs). Inspired by the state-of-art dye PMI-6 T-TPA, we designed the molecules to optimize the absorption and energy level stability. Among them, A6D sensitizer showed superior performance in NiOx-based p-type DSCs.
Article
Chemistry, Applied
Selvaraj Muthusamy, Long Zhao, Kanagaraj Rajalakshmi, Dongwei Zhu, Rodah Soy, John Mack, Tebello Nyokong, Shengjun Wang, Kang-Bong Lee, Weihua Zhu
Summary: The synthesized Q-NBD fluorophore showed great sensitivity and remarkable selectivity for detecting Cys in living systems. The turn-on sensing mechanism of the probe was identified through spectroscopy measurements, calculations, and NMR titration examination.
Article
Chemistry, Physical
S. Abdel Aal, D. Awadh
Summary: The effects of an anchoring group and central metal nanoparticles on the interaction properties of phthalocyanine derivatives on TiO2 nanostructure were investigated. The titanium 2,5 dimethyl thiophenoxy benzoic acid phthalocyanine/TiO2 interface showed high electron injection efficiency, light harvesting efficiency, and open-circuit voltage, making it a promising performer in DSSC applications.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Abdelhamid Khadiri, Ismail Warad, Zaki S. Safi, Mohamed Ebn Touhami, Hassan Oudda, Abdelkader Zarrouk
Summary: In this study, the efficiency of D-A(2)-pi-A1 series metal-free organic dyes in dye-sensitized solar cells (DSSCs) was investigated. The insertion of internal acceptor between donor and pi-bridge moieties resulted in a red-shift in the UV-vis absorption spectra and improved photovoltaic properties. This study provides a theoretical basis for the design and structural modifications of dyes in DSSCs.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Lanling Zhao, Guochen Wang, Yanbing Liu, Zhenqing Yang
Summary: A series of metal-free organic D-pi-A dye-derivatives were designed and evaluated for their potential application in DSSC. SPL304 was identified as the most promising sensitizer among all dyes studied. The results indicate the great performance of the adsorption model and the potential of SPL304 in DSSC.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Abrar. U. U. Hassan, Sajjad. H. H. Sumrra, Muhammad Zubair, Ghulam Mustafa, Sadaf Noreen, Muhammad Imran
Summary: The new organic dyes (TDBR1-TDBR6) were designed from the moiety thienobenzodithiophene (TDB) using density functional theory (DFT). The absorption spectra, optimized geometries, optical features, density of states, electrostatic potential surfaces, and solar cell parameters of the dyes were analyzed. It was found that electron-donating and electron-withdrawing groups affected the charge transfer of the molecules. All the new dyes showed a significant Pull-Push effect with maximum absorbance at 677-691 nm.
Article
Biochemistry & Molecular Biology
Reem M. Alghanmi, Maram T. Basha, Saied M. Soliman, Razan K. Alsaeedi
Summary: Through UV-Vis spectroscopy and molecular calculations, the properties and stability of CT complexes formed between AMFP and DDQ and TCNE in different solvents were studied. In addition, a sensitive spectrophotometric method was proposed for quantitatively detecting AMFP.
Article
Biochemistry & Molecular Biology
Derek M. M. Peloquin, Askhat N. N. Bimukhanov, Anuar A. A. Aldongarov, Jon W. W. Merkert, Bernadette T. T. Donovan-Merkert, Thomas A. A. Schmedake
Summary: This study reports on complexes consisting of earth-abundant main group metals like silicon with polypyridine ligands, and investigates their electrochromic properties. Computational modeling is used to further understand the electrochromic properties of these complexes. These complexes have potential importance in optical and electronic applications.
Article
Energy & Fuels
Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa
Summary: In this study, a series of novel metal-free 1,3,4-oxadiazole compounds were evaluated for their potential application as metal-free organic dyes in dye-sensitized solar cells. Density functional theory and time-dependent density functional theory calculations were used to analyze the photovoltaic properties of these compounds and compare their efficiency based on various parameters.
Article
Chemistry, Physical
Anup Thomas, Chenru Ji, B. Siddlingeshwar, Prashant Uday Manohar, Fuming Ying, Wei Wu
Summary: Computational studies on non-classical thieno[3,4-c][1,2,5] thiadiazole and its pi donor derivatives revealed that NIR absorption in these dyes is mainly due to the biradical nature, charge transfer, and similarity in molecular orbitals of the TT ring and Trimethyleneethane. The reduced HOMO-LUMO gap from the biradical substructure and charge transfer from donor substituents were identified as key factors. Singlet fission materials screening showed promising results, urging further experimental validation of their utility.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Spectroscopy
Wenzhi Li, Yuxi Wang, Ruiling Zhang
Summary: In this study, the sensing mechanism of a triphenylamine-benzofuran-based probe (TBF-SS) towards H2Sn was investigated using the DFT method. The results showed that the inherent fluorescence quenching of the probe is mainly due to the twisted intramolecular charge transfer (TICT) effect. When the nitro fluorophenyl group is replaced by a hydroxyl group in the reaction with H2Sn, the TICT effect is eliminated, allowing the excited state to return to the ground state in a radiative way, leading to strong fluorescence emission.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Hanane Etabti, Asmae Fitri, Adil Touimi Benjelloun, Mohamed Hachi, Mohammed Benzakour, Mohammed Mcharfi
Summary: A series of organic dyes with different auxiliary donors have been studied theoretically to evaluate their performance in DSSC, with dye A(7) showing promising light-harvesting efficiency and electron injection properties.
RESEARCH ON CHEMICAL INTERMEDIATES
(2021)
Article
Chemistry, Physical
Victor V. Kostjukov
Summary: The vibronic absorption spectra of methylene green thiazine dye in an aqueous solution were calculated using X3LYP hybrid functional, showing good agreement with experimental results. The study also revealed that the dipole moment of the dye molecule in the ground and excited states remains the same, contrary to previous studies.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Suryapratap J. Sharma, Premarani Aswathy, Hubert Joe, Nagaiyan Sekar
Summary: The impact of donor and π-spacer on linear and non-linear optical (NLO) properties was investigated by designing and synthesizing dyes with different donors and spacers. The dyes showed absorption and emission properties in specific wavelength ranges. Dyes with specific spacers demonstrated red-shifted and blue-shifted absorption and emission properties. The dyes exhibited sensitivity to viscosity in polar and non-polar media, and showed good thermal stability. Theoretical investigations and experimental results agreed, showing the superior NLO properties of dyes with specific donors and spacers.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Luigi Giacomazzi, L. Martin-Samos, A. Alessi, M. Valant, Krishna Chaitanya Gunturu, A. Boukenter, Y. Ouerdane, S. Girard, N. Richard
OPTICAL MATERIALS EXPRESS
(2018)
Article
Chemistry, Multidisciplinary
T. A. J. Siddiqui, Balaji G. Ghule, Shoyebmohamad Shaikh, Pritamkumar Shinde, Krishna Chaitanya Gunturu, P. K. Zubaidha, Je Moon Yun, Colm O'Dwyer, Rajaram S. Mane, Kwang Ho Kim
Article
Materials Science, Multidisciplinary
Sandesh U. Mutkule, Kailas K. Tehare, Shyam K. Gore, Krishna Chaitanya Gunturu, Rajaram S. Mane
MATERIALS RESEARCH BULLETIN
(2019)
Article
Chemistry, Organic
Siva Sankar Murthy Bandaru, Shatrughn Bhilare, Jesvita Cardozo, Nicolas Chrysochos, Carola Schulzke, Yogesh S. Sanghvi, Krishna Chaitanya Gunturu, Anant R. Kapdi
JOURNAL OF ORGANIC CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Nanasaheb M. Shinde, Pritamkumar Shinde, Je Moon Yun, Krishna Chaitanya Gunturu, Rajaram S. Mane, Colm O'Dwyer, Kwang Ho Kim
Article
Chemistry, Medicinal
Doddabasappa Talimarada, Akanksha Sharma, Mahesh G. Wakhradkar, Sundar N. Dhuri, Krishna Chaitanya Gunturu, Venkata Narayanan Naranammalpuram Sundaram, Harish Holla
Summary: A series of novel isoxazoline derivatives of Goniodiol diacetate were synthesized and demonstrated selective anti-cancer activity in human breast cancer, ovarian cancer, prostate cancer, and colon cancer cell lines, with the mechanism of action confirmed through various experiments and analyses.
Article
Optics
Anup Thomas, Parutagouda Shankaragouda Patil, B. Siddlingeshwar, S. R. Manohara, Neelamma B. Gummagol, G. Krishna Chaitanya, Elena M. Kirilova
Summary: This study focuses on the nonlinear optical properties of benzanthrone derivatives and reveals that the methyl substituted dye exhibits the highest nonlinear absorption coefficient, nonlinear refractive index, and second-order hyperpolarizability at a 532 nm laser wavelength. The results demonstrate that these samples are well-suited for optical limiting and all-optical switching applications.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Chemistry, Physical
Anup Thomas, Elena M. Kirilova, B. V. Nagesh, G. Krishna Chaitanya, Reji Philip, S. R. Manohara, H. C. Sudeeksha, B. Siddlingeshwar
Summary: The synthesis and characterization of 3-morpholino-9-nitrobenzanthrone (NMB) dye was reported. The molecular structure of the synthesized dye was analyzed using FT-IR, 1H NMR, and X-ray crystallography. The photophysical properties of the push-pull benzanthrone dye (NMB) were examined, revealing a large Stokes shift and significant two-photon absorption activity. The dye samples showed promising potential for optical limiter devices due to the enhanced charge transfer from the nitro substituents at the active site.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Applied
Archana Yadav, Pradeep Patil, Nagesh Birajdar, Anna Gophane, Krishna Chaitanya Gunturu, Shankar Hangirgekar, Sandeep Sankpal
Summary: A novel Fe3O4@SiO2-Pr-Thiosemicarbazide-Cu(II) catalyst was synthesized and its efficiency in the one-pot environmentally friendly synthesis of 1,2,3-triazoles was examined. The catalyst demonstrated excellent activity, high stability, and easy recoverability. Histotoxicological assessment of the synthesized 1,2,3-triazoles was conducted on Indian major carp Labeo rohita.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Harshita Shet, Krishna Chaitanya Gunturu, Santosh J. Gharpure, Saidurga Prasad Kommyreddy, Krishna S. Gupta, Smruti Rekha Rout, Rambabu Dandela, Anant R. Kapdi
Summary: In this study, the highly regioselective nucleophilic aromatic substitution (SNAr) of polychlorinated pyrimidines promoted by Cu(II)/PTABS is reported, aided by DFT predictions of bond dissociation energies. The unique reactivity of Cu(II)-PTABS is attributed to its coordination/activation mechanism, with further insights into the catalytic species provided.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Rajesh Sahu, Saurav Yadav, Krishna Chaitanya Gunturu, Anant R. Kapdi
Summary: Sensing important metals in different environments is vital, and the use of fluorescent sensors in metal sensing is a widely applied method. This study introduces a phenothiazine-based fluorescent sensor for Cu(II) ions, which shows high selectivity compared to other transition metal salts. The Lewis acidity of the Cu(II) salt and a 1:1 ratio were found to enhance the sensing response in MeOH solvent.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Krishna Chaitanya Gunturu, Carola Schulzke
Summary: Two sets of anilinosquaraine dye derivatives were computationally analysed, revealing different crystal structures and intermolecular charge transfer effects on the panchromaticity of the materials. Insights into intra-stack and inter-stack interactions based on crystal packing effects were provided, supporting experimentalists in shaping applications of squaraine derivative materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Nanasaheb M. Shinde, Siddheshwar D. Raut, Balaji G. Ghule, Krishna Chaitanya Gunturu, James J. Pak, Rajaram S. Mane
Summary: A promising electrode for hydrogen evolution reaction (HER) has been prepared by growing NiF2 nanorod arrays on a 3D nickel foam through a reduction process. The NiF2@Ni nanorod arrays demonstrate potential for stable HER application. NiF2 effectively reduces the overpotential of the hydrogen evolution reaction through a cooperative effect between the p-orbitals of fluorine and the d-orbitals of nickel.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Ajaykumar Ardhapure, Vijay Gayakhe, Shatrughn Bhilare, Anant R. Kapdi, Subhendu Sekhar Bag, Yogesh S. Sanghvi, Krishna Chaitanya Gunturu
NEW JOURNAL OF CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Shuddhodan N. Kadam, Ajay N. Ambhore, Rahul D. Kamble, Mahesh G. Wakhradkar, Priya D. Gavhane, Milind V. Gaikwad, Krishna Chaitanya Gunturu, Bhaskar S. Dawane
Summary: This study presents a metal-free method for synthesizing novel sulfenylated 2-aminothiazole and imidazothiazole derivatives at room temperature using an in situ-generated electrophilic thiolating agent. The method allows for mild and selective insertion of C-S bond functionalization with good yield. The mechanism was elucidated through density functional theory (DFT) calculations, highlighting the role of the solvent in the reaction mechanism.
NEW JOURNAL OF CHEMISTRY
(2021)