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A theoretical modelling and structural applications of vibrational spectroscopy. Intermolecular interactions of N,O-donor ligands and their metal complexes in solid state

  • W. Mucha, J. Bąkowicz, M. Malik, B. Morzyk-Ociepa

Structural, Vibrational Spectroscopic and Theoretical (DFT) Studies of 4-Chloro- and 5-Chloro-7-azaindole-3-carbaldehydes

Crystals 2024, 14(7), 631; View at Publisher DOI: doi.org/10.3390/cryst14070631

  • J. Polak, J. Bąkowicz, B. Morzyk-Ociepa

Discovery of a New Polymorph of 5-Methoxy-1H-Indole-2-Carboxylic Acid: Characterization by X-Ray Diffraction, Infrared Spectroscopy, and DFT Calculations

Molecules 2024, 29(10), 2201; View at Publisher DOI: doi.org/10.3390/molecules29102201

  • E. Kołodziejczyk, M. Lewańska, M. Malik, B. Morzyk-Ociepa

Structures, vibrational spectra and microbiological activity of 5-methylbenzotriazole tautomers stabilized by N-H···N intermolecular hydrogen bonds

J. Mol. Struct. 1294, Part 2, (2023) 136489. View at Publisher DOI: doi.org/10.1016/j.molstruc.2023.136489

  • M. Balcerek, K, Szmigiel-Bakalarz, M. Lewańska, D. Günther, O. Oeckler, M. Malik, B. Morzyk-Ociepa

Experimental and computational study on dimers of 5-halo-1H-indole-2-carboxylic acids and their microbiological activity

J. Mol. Struct. 1274 (2023) 134492. View at Publisher DOI: doi.org/10.1016/j.molstruc.2022.134492

  • ​B. Morzyk-Ociepa, K. Szmigiel-Bakalarz, M. Nentwig, O. Oeckler, M. Malik-Gajewska

Structural (X-ray), spectroscopic (FT-IR, FT-Raman) and computational (DFT) analysis of intermolecular interactions in 1H-indazole-3-carbaldehyde

J. Mol. Struct. 1237 (2021) 130318. View at Publisher DOI: 10.1016/j.molstruc.2021.130318

  • K. Szmigiel-Bakalarz, M. Nentwig, D. Günther, O. Oeckler, M. Malik-Gajewska, D. Michalska, B. Morzyk-Ociepa

Sodium and lithium one-dimensional coordination polymers with 1H-indazole-3-carboxylic acid: crystal structures, vibrational spectra and DFT calculations

Polyhedron 187 (2020) 114661. View at Publisher DOI: 10.1016/j.poly.2020.114661

  • K. Szmigiel-Bakalarz, A. Skoczyńska, M. Lewańska, D. Günther, O. Oeckler, M. Malik-Gajewska, D. Michalska, B. Morzyk-Ociepa

New Zn(II) coordination polymer of indole-3-acetic acid, a plant-growth promoting hormone: Crystal structure, spectroscopic characterization, DFT calculations and microbiological activity

Polyhedron 185 (2020) 114582. View at Publisher DOI: 10.1016/j.poly.2020.114582

  • K. Szmigiel-Bakalarz, M. Nentwig, O. Oeckler, M. Malik-Gajewska, B. Filip-Psurska, B. Morzyk-Ociepa

7-Azaindole-3-carboxylic acid and its Pt(II) and Pd(II) complexes: Crystal structure of the ligand, vibrational spectra, DFT calculations and in vitro antiproliferative activity

J. Mol. Struct. 1203 (2020) 127441. View at Publisher DOI: 10.1016/j.molstruc.2019.127441

  • A. Migalska-Zalas, K. Waszkowska, B. Morzyk-Ociepa, B. Sahraoui

The role of d-electron metal ions complexation on the nonlinear-optical parameters of new trans-dichloropalladium(II) complex

Mol. Cryst. Liq. Cryst. 695 (2019) 99-105. View at Publisher DOI: 10.1080/15421406.2020.1723910

  • K. Dysz, K. Szmigiel-Bakalarz, M. Nentwig, O. Oeckler, M. Malik-Gajewska, E. Turlej,  D. Michalska, B. Morzyk-Ociepa

A comparative study on cisplatin analogs containing 7-azaindole (7AIH) and its seven halogeno-derivatives: Vibrational spectra, DFT calculations and in vitro antiproliferative activity. Crystal and molecular structure of cis-[PtCl2(4Br7AIH)2]·DMF

Polyhedron, 173 (2019) 114136. View at Publisher DOI: 10.1016/j.poly.2019.114136

  • B. Morzyk-Ociepa, K. Szmigiel-Bakalarz, M. Nentwig, O. Oeckler, M. Malik-Gajewska, E. Turlej, J. Wietrzyk, D. Michalska

Platinum(II) and copper(II) complexes of 7-azaindole-3-carboxaldehyde: crystal structures, IR and Raman spectra, DFT calculations and in vitro antiproliferative activity of the platinum(II) complex

Inorg. Chem. Acta 490 (2019) 68-77. View at Publisher DOI: 10.1016/j.ica.2019.03.001

  • K. Dysz, M. Malik-Gajewska, J. Banach, B. Morzyk-Ociepa

Palladium(II) complexes containing seven halogeno-derivatives of 7-azaindole: molecular structures, vibrational spectra, DFT calculations and in vitro cytotoxic activity

J. Mol. Struct. 1181 (2019) 444-454. View at Publisher DOI: 10.1016/j.molstruc.2019.01.011

  • K. Szmigiel, M. Nentwig, O. Oeckler, R. Barczyńska-Felusiak, B. Morzyk-Ociepa

Crystal structure, vibrational spectroscopic characterization, thermal behavior and antifungal activity of a novel coordination polymer of indole-3-carboxylic acid with cobalt(II) and a comparison with the isostructural Zn(II) complex

Inorg. Chem. Commun. 97 (2018) 56-62. View at Publisher DOI: 10.1016/j.inoche.2018.09.009

  • B. Morzyk-Ociepa, K. Szmigiel, I. Turowska-Tyrk, M. Malik-Gajewska, J. Banach, J. Wietrzyk

New mono- and dinuclear complexes of 7-azaindole-3-carboxaldehyde with palladium(II): crystal structure, IR and Raman spectra, DFT calculations and in vitro antiproliferative activity

Polyhedron 153 (2018) 88-98. View at Publisher DOI: 10.1016/j.poly.2018.06.055

  • B. Morzyk-Ociepa, K. Dysz, I. Turowska-Tyrk, D. Michalska

Crystal structures, vibrational spectra and DFT calculations of five halogeno-derivatives of 7-azaindole (3Br7AI, 4Br7AI, 4Cl7AI, 3Br4Cl7AI and 5Br3Cl7AI): a comparative study

J. Mol. Struct. 1152 (2018) 386-398. View at Publisher DOI: 10.1016/j.molstruc.2017.09.064

  • B. Morzyk-Ociepa, K. Szmigiel, R. Petrus, I. Turowska-Tyrk, D. Michalska

A novel coordination polymer of 7-Azaindole-3-carboxylic acid with sodium ions: crystal and molecular structures, vibrational spectra and DFT calculations

J. Mol. Struct. 1144 (2017) 338-346. View at Publisher DOI: 10.1016/j.molstruc.2017.05.059

  • B. Morzyk-Ociepa, K. Szmigiel, I. Turowska-Tyrk, D. Michalska

X-ray crystal structure, infrared, Raman and density functional studies of 7-azaindole-3-carboxaldehyde

J. Mol. Struct. 1128 (2017) 186-194. View at Publisher DOI: 10.1016/j.molstruc.2016.08.061

  • B. Morzyk-Ociepa, K. Szmigiel, K. Dysz, I. Turowska-Tyrk, D. Michalska

Metal-organic frameworks in cadmium(II) complexes with 5-methoxyindole-2-carboxylic acid: structure, vibrational spectra and DFT calculations

J. Mol. Struct. 1123 (2016) 14-23. View at Publisher DOI: 10.1016/j.molstruc.2016.06.016

  • B. Morzyk-Ociepa, K. Dysz, I. Turowska-Tyrk, D. Michalska

New trans-dichloropalladium(II) complexes of 7-azaindole: Crystal and molecular structures, FT-IR, FT-Raman and DFT studies

J. Mol. Struct. 1103 (2016) 202-211. View at Publisher DOI: 10.1016/j.molstruc.2015.09.019

  • B. Morzyk-Ociepa, K. Dysz, I. Turowska-Tyrk, D. Michalska

Reinvestigation of the crystal structure, vibrational spectroscopic studiesand DFT calculations of 5-bromo-7-azaindole with dual N-H···N hydrogen bonds in dimers

J. Mol. Struct., 1101 (2015) 91-100. View at Publisher DOI: 10.1016/j.molstruc.2015.08.003

  • B. Morzyk-Ociepa, K. Dysz, I. Turowska-Tyrk, D. Michalska

X-ray crystal structure, vibrational spectra and DFT calculations of 3-chloro-7-azaindole: A case of dual N–H···N hydrogen bonds in dimers

Spectrochim. Acta Part 136A (2015) 405–415. View at Publisher DOI: 10.1016/j.saa.2014.09.050

  • B. Morzyk-Ociepa, M. Kokot, E. Różycka-Sokołowska, K. Giełzak-Koćwin, B. Filip-Psurska, J. Wietrzyk, D. Michalska

Crystal structure, infrared and EPR spectra and anticancer activity in vitro of the novel manganese(II) complexes of indolecarboxylic acids

Polyhedron 67 (2014) 464–470. View at Publisher DOI: 10.1016/j.poly.2013.10.006

  • B. Morzyk-Ociepa, E. Różycka-Sokołowska, D. Michalska

Revised crystal and molecular structure, FT-IR spectra and DFT studies of chlorotetrakis(imidazole)copper(II) chloride

J. Mol. Struct., 1028 (2012) 49–56. View at Publisher DOI: 10.1016/j.molstruc.2012.06.028

  • B. Morzyk-Ociepa

Vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes. Part VIII. 5-methoxyindole-2-carboxylic acid and its Zn(II) complex

Spectrochim. Acta A 72 (2009) 236-243. View at Publisher DOI: 10.1016/j.saa.2008.08.007

  • B. Morzyk-Ociepa

X-ray diffraction and vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes. Part VII. Indole-2-carboxylic acid and catena-poly[[diaquazinc(II)]-bis(μ2-indole-2-carboxylato-O:O’)]

Vibr. Spectrosc. 49 (2009) 68-79. View at Publisher DOI: 10.1016/j.vibspec.2008.04.014

  • B. Morzyk-Ociepa

X-ray diffraction and vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes. Part VI. Indole-3-propionic acid and catena-poly[(di-μ3-aqua)(η2-;-μ2-indole-3-propionato-O,O’:-O)(μ3-indole-3-propionato-O)disodium]

Vibr. Spectrosc. 46 (2008) p. 115–127. View at Publisher DOI: 10.1016/j.vibspec.2007.11.005

  • B. Morzyk-Ociepa

X-ray crystal structure and vibrational spectra of hydrazides and their metal complexes. Part II. Hexaaquacobalt(II)bis(phthalhydrazidato) tetrahydrate

J. Mol. Struct. 846 (2007) 74-86. View at Publisher DOI: 10.1016/j.molstruc.2007.01.022

  • B. Morzyk-Ociepa

X-ray crystal structure and vibrational spectra of hydrazides and their metal complexes. Part I. Catena-poly[di-μ-aqua-(μ-maleic hydrazidato-O)sodium] hydrate

J. Mol. Struct. 833 (2007) 121-132. View at Publisher DOI: 10.1016/j.molstruc.2006.09.021

  • B. Morzyk-Ociepa, E. Różycka-Sokołowska

X-ray and infrared spectrum on metal complexes with indolecarboxylic acids. Part V. Catena-poly[{aqua(η2-indole-3-propionato-O,O’)zinc}-η2-:-μ-indole-3-propionato-O,O’:-O]

Vibr. Spectrosc. 43 (2007) 405-414. View at Publisher DOI: 10.1016/j.vibspec.2006.04.027

  • B. Morzyk-Ociepa, B. Marciniak

X-ray and vibrational spectra on metal complexes with indolecarboxylic acids. Part IV. Catena-poly[{aqua(η2-indole-3-carboxylato-O,O’)zinc}-μ-indole-3-carboxylato-O:O’]

Vibr. Spectrosc. 43 (2007) 297-305. View at Publisher DOI: 10.1016/j.vibspec.2006.03.007

  • D. Michalska, K. Hernika, R. Wysokiński, B. Morzyk-Ociepa, A. Pietraszko

Copper(II)–π interaction in cis-[Cu(orotato)(NH3)2] and the crystal structure of [Cu(orotato)(H2O)4] · H2O: X-ray, vibrational spectroscopy and density functional study

Polyhedron 26 (2007) 4303-4313. View at Publisher DOI: 10.1016/j.poly.2007.05.052

  • B. Morzyk-Ociepa, E. Różycka-Sokołowska

Structures and spectroscopic studies of indolecarboxylic acids. Part III. Diamminetetrakis--(O,O’-indole-3-carboxylate) dicopper (II)

J. Mol. Struct. 784 (2006) 69-77. View at Publisher DOI: 10.1016/j.molstruc.2005.06.053

  • B. Morzyk-Ociepa, D. Michalska, A. Pietraszko

Structures and vibrational spectra of indolecarboxylic acid. Part II. 5-Methoxyindole-2-carboxylic acid

J. Mol. Struct. 688 (2004) 87-94. View at Publisher DOI: 10.1016/j.molstruc.2003.09.029

  • B. Morzyk-Ociepa, D. Michalska, A. Pietraszko

Structures and vibrational spectra of indolecarboxylic acid. Part I. Indole-2-carboxylic acid

J. Mol. Struct. 688 (2004) 79-86. View at Publisher DOI: 10.1016/j.molstruc.2003.09.027​

  • B. Morzyk-Ociepa, M. J. Nowak, D. Michalska

Vibrational spectra of 1-methylthymine: matrix isolation, solid state and theoretical studies

Spectrochim. Acta A 60 (2004) 2113-2123. View at Publisher DOI: 10.1016/j.saa.2003.11.009

  • B. Morzyk-Ociepa, D. Michalska

Vibrational spectra of 1-methyuracilate complex with silver (I) and theoretical studies of the 1-MeU anion

Spectrochim. Acta A 59 (2003) 1247-1254. View at Publisher DOI: 10.1016/S1386-1425(02)00306-2

  • R. Wysokiński, B. Morzyk-Ociepa, T. Głowiak, D. Michalska

Revised molecular structure and vibrational spectra of tetraaqua(orotato)nickel(II) monohydrate: band assignment based on density functional calculations

J. Mol. Struct. 606 (2002) 241-251. View at Publisher DOI: 10.1016/S0022-2860(01)00893-6

  • B. Morzyk-Ociepa, D. Michalska

Vibrational spectra of 1-methylthyminate complexes with mercury (II) and potassium and ab initio calculations of the 1-MeT anion

J. Mol. Struct. 598 (2001) 133-144. View at Publisher DOI: 10.1016/S0022-2860(01)00588-9

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