doi:10.1002/cphc.202200688

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Publication Date

Tue Jun 27 2023

Journal Name

Chemphyschem

Volume

24

DOI

10.1002/cphc.202200688

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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism

aromaticity·NICSzz·off-nucleusmagneticshielding·protonspongebase·triazatriangulene(TATA

Muntadar A. H.

Ralph

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AbstractHerein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇2<italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic>zz(r) and <italic>σ</italic>iso(r)), and scanning nucleus‐independent chemical shift (NICSzz and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic>zz(r) and <italic>σ</italic>iso(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.

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Publication Date

Tue Jul 20 2021

Journal Name

Materials Science Forum

Red Laser Irradiation Effect on the Structural Properties of MawsoniteCu6Fe2SnS8 [CFTS] Thin Films Deposited via Semi-Computerized Spray Pyrolysis Technique

Bahaa T.

Mushtaq Talib

Nathera

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The existing investigation explains the consequence of irradiation of violet laser on the structure properties of MawsoniteCu₆Fe₂SnS₈ [CFTS] thin films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser. when the received films were processed by continuous red laser (700 nm) with power (>1000mW) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time (0,30,45,60,75,90 min) respectively at room temperature.. The XRD diffraction gave polycrysta

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