{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T13:01:10Z","timestamp":1785416470423,"version":"3.56.0"},"reference-count":81,"publisher":"American Chemical Society (ACS)","issue":"30","license":[{"start":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T00:00:00Z","timestamp":1784505600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T00:00:00Z","timestamp":1784505600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T00:00:00Z","timestamp":1784505600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100006523","name":"University of Dhaka","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100006523","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,7,30]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The electronic and optical properties of tetracationic free-base porphyrin, 5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin ([H2TMPyP]4+) were investigated through a systematic combination of spectrophotometric measurements and Density Functional Theory (DFT\/TD-DFT) calculations. We explored the influence of solvent polarity, dielectric constant, and surfactant-mediated environments on the porphyrin\u2019s Soret and Q-bands. Experimental results reveal significant solvatochromic shifts and intensity variations in various organic solvents, such as DMSO, DMF, ethanol, and methanol, compared to water, which are primarily attributed to differential solvation and modification of the transition dipole moment in less polar media. To validate these observations, eight DFT functionals were benchmarked, identifying \u03c9B97XD\/6-31+G(d,p) as the most accurate for predicting the electronic transitions of this cationic system. The theoretical analysis reveals that the solvent dielectric constant significantly influences the torsional angles of the peripheral pyridinium rings, which in turn modulate the macrocycle\u2019s conjugation. Furthermore, the interaction with various surfactants such as SDS, CTAB, and Triton X-100 suggests a concentration-dependent mechanistic transition: electrostatic neutralization leads to the formation of H-aggregates in the premicellar region, while micellar encapsulation above the CMC restores monomeric behavior. These insights into the structural-spectral correlations of [H2TMPyP]4+ provide a fundamental basis for its application in advanced biosensing and photodynamic molecular probes.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c03614","type":"journal-article","created":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T02:38:04Z","timestamp":1784601484000},"page":"7546-7561","source":"Crossref","is-referenced-by-count":0,"title":["Mechanistic Insights\ninto the Solvatochromism and\nSurfactant-Mediated Aggregation of Tetracationic [H2TMPyP]4\n                    <b>+<\/b>\n                    : A Combined TD-DFT and Experimental Approach"],"prefix":"10.1021","volume":"130","author":[{"given":"Sadiya Sayed","family":"Sumona","sequence":"first","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Abdullah Al","family":"Zayed","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farhana Khanam","family":"Ferdousi","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdul Kader","family":"Mohiuddin","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Abdul","family":"Matin","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1534-9283","authenticated-orcid":true,"given":"Shizhen","family":"Zhao","sequence":"additional","affiliation":[{"name":"Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , , ,","place":["Guangzhou, China, 510640"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Emran","family":"Quayum","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6378-5915","authenticated-orcid":true,"given":"Ahsan","family":"Habib","sequence":"additional","affiliation":[{"name":"University of Dhaka , , ,","place":["Dhaka, Bangladesh, 1000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,20]]},"reference":[{"key":"2026073008064835200_cit1","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1016\/0165-9936(91)85056-W","article-title":"Porphyrins as reagents for trace-metal analysis","volume":"10","author":"Tabata","year":"1991","journal-title":"TrAC-Trends Anal. 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Porphyrins Phthalocyanines"},{"key":"2026073008064835200_cit5","doi-asserted-by":"publisher","first-page":"6552","DOI":"10.1016\/j.arabjc.2020.06.011","article-title":"Kinetics and mechanism\nof incorporation\nof zinc(II). into tetrakis(1-methylpyridium-4-yl)porphyrin in aqueous\nsolution","volume":"13","author":"Habib","year":"2020","journal-title":"Arabian J. Chem."},{"key":"2026073008064835200_cit6","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1007\/s12039-021-01945-y","article-title":"Kinetics and mechanism of formation of nickel(II)porphyrin\nand its interaction with DNA in aqueous medium","volume":"133","author":"Habib","year":"2021","journal-title":"J. Chem. Sci."},{"key":"2026073008064835200_cit7","volume-title":"The Porphyrins","author":"Dolphin","year":"1978"},{"key":"2026073008064835200_cit8","doi-asserted-by":"crossref","DOI":"10.1021\/bk-1986-0321","volume-title":"Porphyrins: excited\nstates and dynamics","author":"Gouterman","year":"1986"},{"key":"2026073008064835200_cit9","volume-title":"Catalytic Asymmetric\nSynthesis","author":"Ojima","year":"1993"},{"key":"2026073008064835200_cit10","volume-title":"The Porphyrin Handbook","author":"Kadish","year":"2002"},{"key":"2026073008064835200_cit11","volume-title":"The Porphyrin Handbook\n- Phthalocyanines: Synthesis","author":"Kadish","year":"2012"},{"key":"2026073008064835200_cit12","doi-asserted-by":"publisher","first-page":"57","DOI":"10.1021\/ar970264z","article-title":"Probing\nelectronic communication\nin covalently linked multiporphyrin arrays: A guide to the rational\ndesign of molecular photonic devices","volume":"35","author":"Holten","year":"2002","journal-title":"Acc. 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Phys."},{"key":"2026073008064835200_cit24","volume-title":"Handbook Of Porphyrin\nScience","author":"Kadish","year":"2010"},{"key":"2026073008064835200_cit25","doi-asserted-by":"publisher","first-page":"22325","DOI":"10.1021\/acsomega.4c01708","article-title":"Interactions of Co(II)-\nand Zn(II). porphyrins of 5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin\nwith DNA in aqueous solution and their antimicrobial activities","volume":"9","author":"Upoma","year":"2024","journal-title":"ACS Omega"},{"key":"2026073008064835200_cit26","doi-asserted-by":"publisher","first-page":"138","DOI":"10.1016\/0022-2852(61)90236-3","article-title":"Spectra of\nporphyrins","volume":"6","author":"Gouterman","year":"1961","journal-title":"J. Mol. 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