Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
Abstract
Background: anabolic androgenic steroids (AASs) are becoming increasingly popular between bodybuilders and people who want to enhance their physiques. However, according to the rise of the Internet and laws prohibiting sales of these substances without prescription, the route of obtaining and administration practices have become more and more dangerous.
Objective: Anabolic-androgenic steroids represents a group of synthetic testosterone derivatives its play an important role in clinical treatment. These group of drugs are widely abused among the general public to increase lean body weight and improve athletic performance. It has been reported that AAS use can cause many adverse e
... Show MoreObjective: Certain advantages of donkeys are still not listed as for other equine species. Moreover, donkeys lack comprehensive scientific studies. The present study examines the histological architecture and histochemical characteristics of the esophagus in the Iraqi local breed donkey (Equus asinus). Materials and Methods: Eight esophagus samples were collected from a local breed donkey. Tissue specimens (~1 cm³) were collected from the cervical, thoracic, and abdominal regions of the esoph¬agus and processed via routine histological technique. The tissue sections were stained with hema¬toxylin and eosin, Massons Trichrome, and combined Alcian blue (pH 2.5) plus PAS (AB-PAS). Results: The esophagus of the local breed donkey h
... Show MoreThe current research is interested in studying the symbol, due to its significant role in the architecture and arts in the holy shrines regardless of their architecture and artistic patterns, through which the symbolic and philosophical connotations insides the holy shrines are revealed. Due to the importance of the topic of the symbol, Almighty God remarked in the holy Quran (He said, "My Lord, make for me a sign." He Said, "Your sign is that you will not [be able to] speak to the people for three days except by gesture. And remember your Lord much and exalt [Him with praise] in the evening and the morning.") (Surat Al-Imran, verse 41). The research consists of two dimensions dealing with symbol and symbolism in its linguistic an
... Show MoreLiquefied petroleum gases (LPG) consist of hydrocarbons obtained by refining crude oil, either from propane or butane or a mixture of the two. There are often other components such as propylene, butylene or other hydrocarbons, but they are not the main component. The study aims to review previous studies dealing with designing an LPG system to deliver gas to residential campuses and buildings. LPG is extracted from natural gas NG by several processes, passing through fractionation towers and then pressuring into CNG storage tanks. Gas contains several problems, including gas leakage through the pipes and leads to fires or explosions in LPG storage and distribution tanks, so safety conditions were taken in the design and implementation. T
... Show MoreHeart sound is an electric signal affected by some factors during the signal's recording process, which adds unwanted information to the signal. Recently, many studies have been interested in noise removal and signal recovery problems. The first step in signal processing is noise removal; many filters are used and proposed for treating this problem. Here, the Hankel matrix is implemented from a given signal and tries to clean the signal by overcoming unwanted information from the Hankel matrix. The first step is detecting unwanted information by defining a binary operator. This operator is defined under some threshold. The unwanted information replaces by zero, and the wanted information keeping in the estimated matrix. The resulting matrix
... Show MoreThe plant Dianthus Orientalis that belongs to the Caryphyllaceae family is one of the useful plants in Iraq. Its seeds are commonly used for toothache. This project provides the first comprehensive research done in Iraq and the world to study the phytochemicals and the methods of extraction and isolation of active constituents from Dianthus orientalis wildly grown in Iraq. The plant was harvested from Penjwin in AL-Sulaymaniyah city, Iraq in September 2019.The whole plant were washed carefully, dried in shade area for two weeks, and milled in a mechanical grinder to a coarse powder. The plant was defatted by maceration with hexane for 7days and dried after that extracted by cold extraction methods using
... Show MoreThe accumulation of toxic elements in vegetables and melons grown in agriculture, Brassica rapa - turnip, Solanum lycopersicum - tomato, Citrullus lanatus - watermelon, Capsicum annuum - bell pepper, Daucus carota - carrots, Cucurbita pepo - pumpkin, Cucumis melo - melon, and also Prunus armeniaca - apricot from fruit trees were analyzed. The excess of maximum allowable concentrations in agricultural crops of the element As by 1.65-1.75, Cd - 1.6-2.3, Cr -1.2-2.35, Cu -1.6-3.3, Ni - 1.16-3.53, Pb - 1.54-3.08, Al - 1.36-3.5, Sb - 2.0-33, Se - 1.1-3.3 times was established. The maximum allowable concentration of mercury in vegetables and melons was equal to 0.02 mg/kg,
... Show MoreThe majority of real-world problems involve not only finding the optimal solution, but also this solution must satisfy one or more constraints. Differential evolution (DE) algorithm with constraints handling has been proposed to solve one of the most fundamental problems in cellular network design. This proposed method has been applied to solve the radio network planning (RNP) in the forthcoming 5G Long Term Evolution (5G LTE) wireless cellular network, that satisfies both deployment cost and energy savings by reducing the number of deployed micro base stations (BSs) in an area of interest. Practically, this has been implemented using constrained strategy that must guarantee good coverage for the users as well. Three differential evolution
... Show MoreFibroblast growth factors-23 (FGF-23) are a class of cell signaling proteins produced by macrophages. They have a range of roles, but they play a particularly important role in the development of animal cells, where they are essential for appropriate growth. Phosphate, which is found in the body as both organic and mineral phosphate, plays crucial roles in cell structure, communication, and metabolism. Most phosphate in the body resides in bone, teeth, and inside cells, with less than 1% circulating in serum. The aim of the study is to evaluate the levels of the Fibroblast Growth Factors-23 and phosphate and receiver operating characteristic (ROC) in acromegaly patients against healthy control. A case control study Fibroblast Growth Fact
... Show MoreThe Tigris River is one of the main rivers and an important resource for the population of Iraq. The present study aimed to quantify the concentration of surface-active substances in the Tigris River and to investigate the dynamics of this ecosystem. Five sampling sites were selected along the river within Baghdad city (Al-Muthanna Bridge, Al-Greaat Bridge, Al-Sarrafia Bridge, Al-Jadriyah Bridge, and Al-Za'franiya Area) for the period from July 2020 to April 2021. The study examined the relationship between the concentrations of surface-active materials (surfactants, including anionic and nonionic types) and their potential interaction with nutrients—nitrate (NO₃⁻), phosphate (PO₄), and sulfate (SO₄²⁻)—as well as the
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