A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic
Pd (II) complex containing tetraaza macrocyclic ligand has already been an important topic of current research studies, especially in catalysis, waste treatment application, and biomedical. The most unique properties of macrocycles containing nitrogen atoms are high selectivity towards transition...
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uketd_dc |
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Universiti Sains Islam Malaysia |
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USIM Institutional Repository |
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en_US |
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Complex compounds Biomedical Complex compounds Complex compounds |
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Complex compounds Biomedical Complex compounds Complex compounds Nur Halimatus Saadiah Binti Abdullah A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| description |
Pd (II) complex containing tetraaza macrocyclic ligand has already been an important
topic of current research studies, especially in catalysis, waste treatment application,
and biomedical. The most unique properties of macrocycles containing nitrogen atoms
are high selectivity towards transition metal ions and a high tendency to form
macrocyclic compounds. The established method of synthesising tetraaza macrocyclic
ligand by introducing a transition metal ion as a templating agent has demonstrated
difficulties in the decomplexation process because template ions are too stable. Later,
one pot synthesis of the non-template has been introduced resulting in protonated
tetraaza macrocyclic ligand and metal complex. However, until today, there are limited
theoretical studies that specifically reported on metal-ligand interaction in
complexation. Therefore, this study examined the structure of the Pd(II) tetraaza
macrocyclic ligand and further explored its electronic properties through density
functional theory (DFT) calculation. The molecular geometry shows that the Pd(II)
atom successfully fits in the macrocyclic ligand and metal-ligand interaction contributes
to the stability of the Pd (II) tetraaza macrocyclic ligand. Then, the optical properties of
Pd(II) tetraaza macrocyclic ligand were investigated at excited state using timedependent
density functional theory (TD-DFT) in gas medium observed frontier
molecular orbitals indicate high electron mobility since only little energy is required for
the electron transfer process. The optical responses on Pd (II) tetraaza macrocyclic
ligand in hexane, toluene, chloroform, methanol, acetonitrile, and water environment
using integral equation formalism of polarizable continuum model (IEF-PCM) show
significant changes of the energy gap, absorption peaks, and hyperpolarizability values
compared in gas medium. |
| format |
Thesis |
| author |
Nur Halimatus Saadiah Binti Abdullah |
| author_facet |
Nur Halimatus Saadiah Binti Abdullah |
| author_sort |
Nur Halimatus Saadiah Binti Abdullah |
| title |
A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| title_short |
A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| title_full |
A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| title_fullStr |
A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| title_full_unstemmed |
A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic |
| title_sort |
theoretical study on the structural, electronic and optical characteristics of tetraaza macrocyclic |
| granting_institution |
Universiti Sains Islam Malaysia |
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my-usim-ddms-126512024-05-29T18:40:20Z A Theoretical Study on the Structural, Electronic and Optical Characteristics of Tetraaza Macrocyclic Nur Halimatus Saadiah Binti Abdullah Pd (II) complex containing tetraaza macrocyclic ligand has already been an important topic of current research studies, especially in catalysis, waste treatment application, and biomedical. The most unique properties of macrocycles containing nitrogen atoms are high selectivity towards transition metal ions and a high tendency to form macrocyclic compounds. The established method of synthesising tetraaza macrocyclic ligand by introducing a transition metal ion as a templating agent has demonstrated difficulties in the decomplexation process because template ions are too stable. Later, one pot synthesis of the non-template has been introduced resulting in protonated tetraaza macrocyclic ligand and metal complex. However, until today, there are limited theoretical studies that specifically reported on metal-ligand interaction in complexation. Therefore, this study examined the structure of the Pd(II) tetraaza macrocyclic ligand and further explored its electronic properties through density functional theory (DFT) calculation. The molecular geometry shows that the Pd(II) atom successfully fits in the macrocyclic ligand and metal-ligand interaction contributes to the stability of the Pd (II) tetraaza macrocyclic ligand. Then, the optical properties of Pd(II) tetraaza macrocyclic ligand were investigated at excited state using timedependent density functional theory (TD-DFT) in gas medium observed frontier molecular orbitals indicate high electron mobility since only little energy is required for the electron transfer process. The optical responses on Pd (II) tetraaza macrocyclic ligand in hexane, toluene, chloroform, methanol, acetonitrile, and water environment using integral equation formalism of polarizable continuum model (IEF-PCM) show significant changes of the energy gap, absorption peaks, and hyperpolarizability values compared in gas medium. Universiti Sains Islam Malaysia 2023-09 Thesis en_US https://oarep.usim.edu.my/handle/123456789/12651 https://oarep.usim.edu.my/bitstreams/d3d3b03a-d164-45a8-a208-4857fd3ac2d7/download c270f67e76cfa5f24649eed258f4d1cb https://oarep.usim.edu.my/bitstreams/a171a20f-501b-4655-bf67-7ca9e75cab67/download bbdb8084cf90f7d716ac7fc4b27878bb https://oarep.usim.edu.my/bitstreams/f6ecd199-2be1-47d7-b419-0bfd86301aec/download de1ad7a79888b10506d9c41052caed05 https://oarep.usim.edu.my/bitstreams/723bfe08-bcb7-4add-a70a-27a8af4f3924/download 8f4f735b949256377e58250810ac6283 https://oarep.usim.edu.my/bitstreams/5859fe6e-2b00-4101-b209-e70a07338419/download 8630c16e4580433ea3e0756aeb1bbd76 https://oarep.usim.edu.my/bitstreams/15529312-2e45-4abd-b514-93dc331fcc79/download 0a7aa42ba15bfaf94fb1bc1aa2ea4520 https://oarep.usim.edu.my/bitstreams/8089b580-6c31-40c7-bf43-0f399863b38b/download f5d8f9a5071e0cb184cb1eaf46d1fa33 https://oarep.usim.edu.my/bitstreams/6e7af324-b95e-4af9-a2ad-5d84e5870d2f/download b5858e313d1d9194766176ef113aabc5 https://oarep.usim.edu.my/bitstreams/461fdafc-a0a6-46d6-be67-eb9f110320c0/download 5a4c958a38f989b33abad602e9313f2f https://oarep.usim.edu.my/bitstreams/99edbeef-1065-4012-9582-bd401803233d/download 8a4605be74aa9ea9d79846c1fba20a33 https://oarep.usim.edu.my/bitstreams/a71c78ae-f6ba-49cb-b13c-8deeb6e528eb/download 68b329da9893e34099c7d8ad5cb9c940 https://oarep.usim.edu.my/bitstreams/fb03ea6a-1b9d-4fab-9e57-147ffa7dba51/download 5c9bb8ad5b8c5713df284025794e79d7 https://oarep.usim.edu.my/bitstreams/5e25b72f-cb8d-44b1-a32e-05263121c747/download d5f3beac7b2ca1a4a95960ee03950c23 https://oarep.usim.edu.my/bitstreams/2fd78af0-32fc-4d7b-a272-f3ed180b4151/download 7210ec43a67baf8831cd94a74bf43630 https://oarep.usim.edu.my/bitstreams/38585c81-c0a4-4e36-94ba-53e83b2730dd/download 588b21e6571d89fe783d534b38c3d0b6 https://oarep.usim.edu.my/bitstreams/0f8a09d2-1477-4584-ba24-73fe4f433cbe/download 5ed91d31f476593368bcc1f93337db62 https://oarep.usim.edu.my/bitstreams/68e27286-3fb6-4136-a32d-d2efd057c257/download fa0c61d810ace310a46c080daeae59b5 https://oarep.usim.edu.my/bitstreams/e670b099-feaa-4a7d-b025-d24020ef55b9/download ebdc5181aedbcb05740710a7704c2e96 https://oarep.usim.edu.my/bitstreams/838e6968-575d-48b5-b9ee-d9996cdf8272/download 6bf3d1a1633bec7fa9f986ac2742417e Complex compounds Biomedical Chemistry, Inorganic Tetraaza macrocyclic ligand, catalysis, waste treatment |